Daily Papers

Machine-learning (ML) models, such as the AIFS at the ECMWF, have revolutionised weather forecasting in recent years. We present an extension of the AIFS that jointly models the atmosphere and surface ocean, including ocean waves and sea ice. The primary objective of this extension is to enhance machine-learning medium-range forecasting and enable new use cases by expanding the weather state to better capture coupled surface processes. Our approach departs from traditional numerical models by not having two separate models for the atmosphere and marine components. The joint model instead learns correlations across the entire atmosphere-ocean interface in a component-agnostic way, and can exploit the expressive capacity of ML architectures to learn cross-component relationships directly from the data. We leverage tailored and targeted datasets and solve model design challenges such as missing values over land, multi-scale temporal dynamics, and physical realism of forecast fields and demonstrate the utility of loss scaling in guiding the learning process. We evaluate how representing the surface ocean affects medium-range weather forecasts. We also assess the model's ability to predict surface-ocean fields, including wave swell and tropical-cyclone cold wakes. For nearly all evaluated marine variables, we observe an improvement of approximately one day in forecast skill at medium-range lead times compared to physics-based models. Furthermore, we demonstrate that the model is robust to idealised initial conditions outside the training distribution and responds to them in a physically consistent way. Overall, our findings suggest that the joint AIFS modelling approach offers significant potential for combined atmosphere-ocean forecasting. Our work provides a solid foundation for future development of data-driven coupled Earth system models with greater flexibility and physical fidelity.

Kinship recognition aims to determine whether the subjects in two facial images are kin or non-kin, which is an emerging and challenging problem. However, most previous methods focus on heuristic designs without considering the spatial correlation between face images. In this paper, we aim to learn discriminative kinship representations embedded with the relation information between face components (e.g., eyes, nose, etc.). To achieve this goal, we propose the Face Componential Relation Network, which learns the relationship between face components among images with a cross-attention mechanism, which automatically learns the important facial regions for kinship recognition. Moreover, we propose Face Componential Relation Network (FaCoRNet), which adapts the loss function by the guidance from cross-attention to learn more discriminative feature representations. The proposed FaCoRNet outperforms previous state-of-the-art methods by large margins for the largest public kinship recognition FIW benchmark.

LiDAR representation learning has emerged as a promising approach to reducing reliance on costly and labor-intensive human annotations. While existing methods primarily focus on spatial alignment between LiDAR and camera sensors, they often overlook the temporal dynamics critical for capturing motion and scene continuity in driving scenarios. To address this limitation, we propose SuperFlow++, a novel framework that integrates spatiotemporal cues in both pretraining and downstream tasks using consecutive LiDAR-camera pairs. SuperFlow++ introduces four key components: (1) a view consistency alignment module to unify semantic information across camera views, (2) a dense-to-sparse consistency regularization mechanism to enhance feature robustness across varying point cloud densities, (3) a flow-based contrastive learning approach that models temporal relationships for improved scene understanding, and (4) a temporal voting strategy that propagates semantic information across LiDAR scans to improve prediction consistency. Extensive evaluations on 11 heterogeneous LiDAR datasets demonstrate that SuperFlow++ outperforms state-of-the-art methods across diverse tasks and driving conditions. Furthermore, by scaling both 2D and 3D backbones during pretraining, we uncover emergent properties that provide deeper insights into developing scalable 3D foundation models. With strong generalizability and computational efficiency, SuperFlow++ establishes a new benchmark for data-efficient LiDAR-based perception in autonomous driving. The code is publicly available at https://github.com/Xiangxu-0103/SuperFlow

Cross-view matching is fundamentally achieved through cross-attention mechanisms. However, matching of high-resolution images remains challenging due to the quadratic complexity and lack of explicit matching constraints in the existing cross-attention. This paper proposes an attention mechanism, MatchAttention, that dynamically matches relative positions. The relative position determines the attention sampling center of the key-value pairs given a query. Continuous and differentiable sliding-window attention sampling is achieved by the proposed BilinearSoftmax. The relative positions are iteratively updated through residual connections across layers by embedding them into the feature channels. Since the relative position is exactly the learning target for cross-view matching, an efficient hierarchical cross-view decoder, MatchDecoder, is designed with MatchAttention as its core component. To handle cross-view occlusions, gated cross-MatchAttention and a consistency-constrained loss are proposed. These two components collectively mitigate the impact of occlusions in both forward and backward passes, allowing the model to focus more on learning matching relationships. When applied to stereo matching, MatchStereo-B ranked 1st in average error on the public Middlebury benchmark and requires only 29ms for KITTI-resolution inference. MatchStereo-T can process 4K UHD images in 0.1 seconds using only 3GB of GPU memory. The proposed models also achieve state-of-the-art performance on KITTI 2012, KITTI 2015, ETH3D, and Spring flow datasets. The combination of high accuracy and low computational complexity makes real-time, high-resolution, and high-accuracy cross-view matching possible. Code is available at https://github.com/TingmanYan/MatchAttention.

Multi-modal object Re-Identification (ReID) aims to exploit complementary information from different modalities to retrieve specific objects. However, existing methods often rely on hard token filtering or simple fusion strategies, which can lead to the loss of discriminative cues and increased background interference. To address these challenges, we propose STMI, a novel multi-modal learning framework consisting of three key components: (1) Segmentation-Guided Feature Modulation (SFM) module leverages SAM-generated masks to enhance foreground representations and suppress background noise through learnable attention modulation; (2) Semantic Token Reallocation (STR) module employs learnable query tokens and an adaptive reallocation mechanism to extract compact and informative representations without discarding any tokens; (3) Cross-Modal Hypergraph Interaction (CHI) module constructs a unified hypergraph across modalities to capture high-order semantic relationships. Extensive experiments on public benchmarks (i.e., RGBNT201, RGBNT100, and MSVR310) demonstrate the effectiveness and robustness of our proposed STMI framework in multi-modal ReID scenarios.

Convergent Cross Mapping (CCM) is a powerful method for detecting causality in coupled nonlinear dynamical systems, providing a model-free approach to capture dynamic causal interactions. Partial Cross Mapping (PCM) was introduced as an extension of CCM to address indirect causality in three-variable systems by comparing cross-mapping quality between direct cause-effect mapping and indirect mapping through an intermediate conditioning variable. However, PCM remains limited to univariate delay embeddings in its cross-mapping processes. In this work, we extend PCM to the multivariate setting, introducing multiPCM, which leverages multivariate embeddings to more effectively distinguish indirect causal relationships. We further propose a multivariate cross-mapping framework (MXMap) for causal discovery in dynamical systems. This two-phase framework combines (1) pairwise CCM tests to establish an initial causal graph and (2) multiPCM to refine the graph by pruning indirect causal connections. Through experiments on simulated data and the ERA5 Reanalysis weather dataset, we demonstrate the effectiveness of MXMap. Additionally, MXMap is compared against several baseline methods, showing advantages in accuracy and causal graph refinement.

Partial correlations quantify linear association between two variables adjusting for the influence of the remaining variables. They form the backbone for graphical models and are readily obtained from the inverse of the covariance matrix. For compositional data, the covariance structure is specified from log ratios of variables, so unless we try to "open" the data via a normalization, this implies changes in the definition and interpretation of partial correlations. In the present work, we elucidate how results derived by Aitchison (1986) lead to a natural definition of partial correlation that has a number of advantages over current measures of association. For this, we show that the residuals of log-ratios between a variable with a reference, when adjusting for all remaining variables including the reference, are reference-independent. Since the reference itself can be controlled for, correlations between residuals are defined for the variables directly without the necessity to recur to ratios except when specifying which variables are partialled out. Thus, perhaps surprisingly, partial correlations do not have the problems commonly found with measures of pairwise association on compositional data. They are well-defined between two variables, are properly scaled, and allow for negative association. By design, they are subcompositionally incoherent, but they share this property with conventional partial correlations (where results change when adjusting for the influence of fewer variables). We discuss the equivalence with normalization-based approaches whenever the normalizing variables are controlled for. We also discuss the partial variances and correlations we obtain from a previously studied data set of Roman glass cups.

Semantic scene completion (SSC) requires an accurate understanding of the geometric and semantic relationships between the objects in the 3D scene for reasoning the occluded objects. The popular SSC methods voxelize the 3D objects, allowing the deep 3D convolutional network (3D CNN) to learn the object relationships from the complex scenes. However, the current networks lack the controllable kernels to model the object relationship across multiple views, where appropriate views provide the relevant information for suggesting the existence of the occluded objects. In this paper, we propose Cross-View Synthesis Transformer (CVSformer), which consists of Multi-View Feature Synthesis and Cross-View Transformer for learning cross-view object relationships. In the multi-view feature synthesis, we use a set of 3D convolutional kernels rotated differently to compute the multi-view features for each voxel. In the cross-view transformer, we employ the cross-view fusion to comprehensively learn the cross-view relationships, which form useful information for enhancing the features of individual views. We use the enhanced features to predict the geometric occupancies and semantic labels of all voxels. We evaluate CVSformer on public datasets, where CVSformer yields state-of-the-art results.

Relational databases are the de facto standard for storing and querying structured data, and extracting insights from structured data requires advanced analytics. Deep neural networks (DNNs) have achieved super-human prediction performance in particular data types, e.g., images. However, existing DNNs may not produce meaningful results when applied to structured data. The reason is that there are correlations and dependencies across combinations of attribute values in a table, and these do not follow simple additive patterns that can be easily mimicked by a DNN. The number of possible such cross features is combinatorial, making them computationally prohibitive to model. Furthermore, the deployment of learning models in real-world applications has also highlighted the need for interpretability, especially for high-stakes applications, which remains another issue of concern to DNNs. In this paper, we present ARM-Net, an adaptive relation modeling network tailored for structured data, and a lightweight framework ARMOR based on ARM-Net for relational data analytics. The key idea is to model feature interactions with cross features selectively and dynamically, by first transforming the input features into exponential space, and then determining the interaction order and interaction weights adaptively for each cross feature. We propose a novel sparse attention mechanism to dynamically generate the interaction weights given the input tuple, so that we can explicitly model cross features of arbitrary orders with noisy features filtered selectively. Then during model inference, ARM-Net can specify the cross features being used for each prediction for higher accuracy and better interpretability. Our extensive experiments on real-world datasets demonstrate that ARM-Net consistently outperforms existing models and provides more interpretable predictions for data-driven decision making.

Ex-post harmonisation is one of many data preprocessing processes used to combine the increasingly vast and diverse sources of data available for research and analysis. Documenting provenance and ensuring the quality of multi-source datasets is vital for ensuring trustworthy scientific research and encouraging reuse of existing harmonisation efforts. However, capturing and communicating statistically relevant properties of harmonised datasets is difficult without a universal standard for describing harmonisation operations. Our paper combines mathematical and computer science perspectives to address this need. The Crossmaps Framework defines a new approach for transforming existing variables collected under a specific measurement or classification standard to an imputed counterfactual variable indexed by some target standard. It uses computational graphs to separate intended transformation logic from actual data transformations, and avoid the risk of syntactically valid data manipulation scripts resulting in statistically questionable data. In this paper, we introduce the Crossmaps Framework through the example of ex-post harmonisation of aggregated statistics in the social sciences. We define a new provenance task abstraction, the crossmap transform, and formalise two associated objects, the shared mass array and the crossmap. We further define graph, matrix and list encodings of crossmaps and discuss resulting implications for understanding statistical properties of ex-post harmonisation and designing error minimising workflows.

There has been a recent surge of interest in time series modeling using the Transformer architecture. However, forecasting multivariate time series with Transformer presents a unique challenge as it requires modeling both temporal (cross-time) and variate (cross-variate) dependencies. While Transformer-based models have gained popularity for their flexibility in capturing both sequential and cross-variate relationships, it is unclear how to best integrate these two sources of information in the context of the Transformer architecture while optimizing for both performance and efficiency. We re-purpose the Transformer architecture to effectively model both cross-time and cross-variate dependencies. Our approach begins by embedding each variate independently into a variate-wise representation that captures its cross-time dynamics, and then models cross-variate dependencies through attention mechanisms on these learned embeddings. Gating operations in both cross-time and cross-variate modeling phases regulate information flow, allowing the model to focus on the most relevant features for accurate predictions. Our method achieves state-of-the-art performance across 13 real-world datasets and can be seamlessly integrated into other Transformer-based and LLM-based forecasters, delivering performance improvements up to 20.7\% over original models. Code is available at this repository: https://github.com/nyuolab/Gateformer.

The study demonstrates the capabilities of a vector-based approach for calculating stoichiometric coefficients in chemical equations, using black powder as an illustrative example. A method is proposed for selecting and constraining intermediate interactions between reactants, as well as for identifying final products. It is shown that even a small number of components can lead to a large number of final and intermediate products. Through concrete calculations, a correlation is established between the number of possible chemical equations and the number of reactants. A methodology is proposed for computing all possible chemical equations within a reaction system for arbitrary component ratios, enabling the derivation of all feasible chemical reactions. Additionally, a method is developed for calculating the chemical composition for a fixed set of reactants, allowing for the evaluation of the set of products resulting from all possible chemical interactions given a specified initial composition.

Learning effective feature crosses is the key behind building recommender systems. However, the sparse and large feature space requires exhaustive search to identify effective crosses. Deep & Cross Network (DCN) was proposed to automatically and efficiently learn bounded-degree predictive feature interactions. Unfortunately, in models that serve web-scale traffic with billions of training examples, DCN showed limited expressiveness in its cross network at learning more predictive feature interactions. Despite significant research progress made, many deep learning models in production still rely on traditional feed-forward neural networks to learn feature crosses inefficiently. In light of the pros/cons of DCN and existing feature interaction learning approaches, we propose an improved framework DCN-V2 to make DCN more practical in large-scale industrial settings. In a comprehensive experimental study with extensive hyper-parameter search and model tuning, we observed that DCN-V2 approaches outperform all the state-of-the-art algorithms on popular benchmark datasets. The improved DCN-V2 is more expressive yet remains cost efficient at feature interaction learning, especially when coupled with a mixture of low-rank architecture. DCN-V2 is simple, can be easily adopted as building blocks, and has delivered significant offline accuracy and online business metrics gains across many web-scale learning to rank systems at Google.

Representation learning on heterogeneous graphs aims to obtain meaningful node representations to facilitate various downstream tasks, such as node classification and link prediction. Existing heterogeneous graph learning methods are primarily developed by following the propagation mechanism of node representations. There are few efforts on studying the role of relations for improving the learning of more fine-grained node representations. Indeed, it is important to collaboratively learn the semantic representations of relations and discern node representations with respect to different relation types. To this end, in this paper, we propose a novel Relation-aware Heterogeneous Graph Neural Network, namely R-HGNN, to learn node representations on heterogeneous graphs at a fine-grained level by considering relation-aware characteristics. Specifically, a dedicated graph convolution component is first designed to learn unique node representations from each relation-specific graph separately. Then, a cross-relation message passing module is developed to improve the interactions of node representations across different relations. Also, the relation representations are learned in a layer-wise manner to capture relation semantics, which are used to guide the node representation learning process. Moreover, a semantic fusing module is presented to aggregate relation-aware node representations into a compact representation with the learned relation representations. Finally, we conduct extensive experiments on a variety of graph learning tasks, and experimental results demonstrate that our approach consistently outperforms existing methods among all the tasks.

Cross-view correspondence is a fundamental capability for spatial understanding and embodied AI. However, it is still far from being realized in Vision-Language Models (VLMs), especially in achieving precise point-level correspondence, which is crucial for precise affordance interaction. So we propose the Cross-View Point Correspondence (CVPC) task and CrossPoint-Bench, a comprehensive benchmark with hierarchical design, inspired by the human cognitive process of "perceive", "reason", and "correspond". Our evaluation shows the state-of-the-art models (e.g., Gemini-2.5-Pro) still fall far behind humans, with a gap of over 54.65% in overall accuracy, exposing a challenge in transitioning from coarse-grained judgement to fine-grained coordinate prediction. To address this problem, we construct CrossPoint-378K, a dataset with 378K question-answering pairs across 900 scenes, focused on actionable affordance regions that better reflect real-world manipulation and interaction scenarios. Furthermore, we propose CroPond that trained on the CrossPoint-378K dataset. Our CroPond achieves state-of-the-art performance on CrossPoint-Bench, surpassing Gemini-2.5-Pro by 39.7% accuracy, which offers a foundation for advancing future work on cross-view correspondence. The benchmark, dataset, and model are publicly available at https://github.com/WangYipu2002/CrossPoint.

Recently, learning-based algorithms have achieved promising performance on cross-spectral image patch matching, which, however, is still far from satisfactory for practical application. On the one hand, a lack of large-scale dataset with diverse scenes haunts its further improvement for learning-based algorithms, whose performances and generalization rely heavily on the dataset size and diversity. On the other hand, more emphasis has been put on feature relation in the spatial domain whereas the scale dependency between features has often been ignored, leading to performance degeneration especially when encountering significant appearance variations for cross-spectral patches. To address these issues, we publish, to be best of our knowledge, the largest visible and Long-wave Infrared (LWIR) image patch matching dataset, termed VL-CMIM, which contains 1300 pairs of strictly aligned visible and LWIR images and over 2 million patch pairs covering diverse scenes such as asteroid, field, country, build, street and water.In addition, a multi-domain feature relation learning network (MD-FRN) is proposed. Input by the features extracted from a four-branch network, both feature relations in spatial and scale domains are learned via a spatial correlation module (SCM) and multi-scale adaptive aggregation module (MSAG), respectively. To further aggregate the multi-domain relations, a deep domain interactive mechanism (DIM) is applied, where the learnt spatial-relation and scale-relation features are exchanged and further input into MSCRM and SCM. This mechanism allows our model to learn interactive cross-domain feature relations, leading to improved robustness to significant appearance changes due to different modality.

This work focuses on training a single visual relationship detector predicting over the union of label spaces from multiple datasets. Merging labels spanning different datasets could be challenging due to inconsistent taxonomies. The issue is exacerbated in visual relationship detection when second-order visual semantics are introduced between pairs of objects. To address this challenge, we propose UniVRD, a novel bottom-up method for Unified Visual Relationship Detection by leveraging vision and language models (VLMs). VLMs provide well-aligned image and text embeddings, where similar relationships are optimized to be close to each other for semantic unification. Our bottom-up design enables the model to enjoy the benefit of training with both object detection and visual relationship datasets. Empirical results on both human-object interaction detection and scene-graph generation demonstrate the competitive performance of our model. UniVRD achieves 38.07 mAP on HICO-DET, outperforming the current best bottom-up HOI detector by 14.26 mAP. More importantly, we show that our unified detector performs as well as dataset-specific models in mAP, and achieves further improvements when we scale up the model. Our code will be made publicly available on GitHub.

Language Models (LMs) have demonstrated impressive molecule understanding ability on various 1D text-related tasks. However, they inherently lack 2D graph perception - a critical ability of human professionals in comprehending molecules' topological structures. To bridge this gap, we propose MolCA: Molecular Graph-Language Modeling with Cross-Modal Projector and Uni-Modal Adapter. MolCA enables an LM (e.g., Galactica) to understand both text- and graph-based molecular contents via the cross-modal projector. Specifically, the cross-modal projector is implemented as a Q-Former to connect a graph encoder's representation space and an LM's text space. Further, MolCA employs a uni-modal adapter (i.e., LoRA) for the LM's efficient adaptation to downstream tasks. Unlike previous studies that couple an LM with a graph encoder via cross-modal contrastive learning, MolCA retains the LM's ability of open-ended text generation and augments it with 2D graph information. To showcase its effectiveness, we extensively benchmark MolCA on tasks of molecule captioning, IUPAC name prediction, and molecule-text retrieval, on which MolCA significantly outperforms the baselines. Our codes and checkpoints can be found at https://github.com/acharkq/MolCA.

Transformers have made great progress in dealing with computer vision tasks. However, existing vision transformers do not yet possess the ability of building the interactions among features of different scales, which is perceptually important to visual inputs. The reasons are two-fold: (1) Input embeddings of each layer are equal-scale, so no cross-scale feature can be extracted; (2) to lower the computational cost, some vision transformers merge adjacent embeddings inside the self-attention module, thus sacrificing small-scale (fine-grained) features of the embeddings and also disabling the cross-scale interactions. To this end, we propose Cross-scale Embedding Layer (CEL) and Long Short Distance Attention (LSDA). On the one hand, CEL blends each embedding with multiple patches of different scales, providing the self-attention module itself with cross-scale features. On the other hand, LSDA splits the self-attention module into a short-distance one and a long-distance counterpart, which not only reduces the computational burden but also keeps both small-scale and large-scale features in the embeddings. Through the above two designs, we achieve cross-scale attention. Besides, we put forward a dynamic position bias for vision transformers to make the popular relative position bias apply to variable-sized images. Hinging on the cross-scale attention module, we construct a versatile vision architecture, dubbed CrossFormer, which accommodates variable-sized inputs. Extensive experiments show that CrossFormer outperforms the other vision transformers on image classification, object detection, instance segmentation, and semantic segmentation tasks. The code has been released: https://github.com/cheerss/CrossFormer.

Cross-modal entity linking refers to the ability to align entities and their attributes across different modalities. While cross-modal entity linking is a fundamental skill needed for real-world applications such as multimodal code generation, fake news detection, or scene understanding, it has not been thoroughly studied in the literature. In this paper, we introduce a new task and benchmark to address this gap. Our benchmark, MATE, consists of 5.5k evaluation instances featuring visual scenes aligned with their textual representations. To evaluate cross-modal entity linking performance, we design a question-answering task that involves retrieving one attribute of an object in one modality based on a unique attribute of that object in another modality. We evaluate state-of-the-art Vision-Language Models (VLMs) and humans on this task, and find that VLMs struggle significantly compared to humans, particularly as the number of objects in the scene increases. Our analysis also shows that, while chain-of-thought prompting can improve VLM performance, models remain far from achieving human-level proficiency. These findings highlight the need for further research in cross-modal entity linking and show that MATE is a strong benchmark to support that progress.

Understanding the origins of militarized conflict is a complex, yet important undertaking. Existing research seeks to build this understanding by considering bi-lateral relationships between entity pairs (dyadic causes) and multi-lateral relationships among multiple entities (systemic causes). The aim of this work is to compare these two causes in terms of how they correlate with conflict between two entities. We do this by devising a set of textual and graph-based features which represent each of the causes. The features are extracted from Wikipedia and modeled as a large graph. Nodes in this graph represent entities connected by labeled edges representing ally or enemy-relationships. This allows casting the problem as an edge classification task, which we term dyad classification. We propose and evaluate classifiers to determine if a particular pair of entities are allies or enemies. Our results suggest that our systemic features might be slightly better correlates of conflict. Further, we find that Wikipedia articles of allies are semantically more similar than enemies.

Tangent Model Composition (TMC) is a method to combine component models independently fine-tuned around a pre-trained point. Component models are tangent vectors to the pre-trained model that can be added, scaled, or subtracted to support incremental learning, ensembling, or unlearning. Component models are composed at inference time via scalar combination, reducing the cost of ensembling to that of a single model. TMC improves accuracy by 4.2% compared to ensembling non-linearly fine-tuned models at a 2.5x to 10x reduction of inference cost, growing linearly with the number of component models. Each component model can be forgotten at zero cost, with no residual effect on the resulting inference. When used for continual fine-tuning, TMC is not constrained by sequential bias and can be executed in parallel on federated data. TMC outperforms recently published continual fine-tuning methods almost uniformly on each setting -- task-incremental, class-incremental, and data-incremental -- on a total of 13 experiments across 3 benchmark datasets, despite not using any replay buffer. TMC is designed for composing models that are local to a pre-trained embedding, but could be extended to more general settings.

Semi-structured documents integrate diverse interleaved data elements (e.g., tables, charts, hierarchical paragraphs) arranged in various and often irregular layouts. These documents are widely observed across domains and account for a large portion of real-world data. However, existing methods struggle to support natural language question answering over these documents due to three main technical challenges: (1) The elements extracted by techniques like OCR are often fragmented and stripped of their original semantic context, making them inadequate for analysis. (2) Existing approaches lack effective representations to capture hierarchical structures within documents (e.g., associating tables with nested chapter titles) and to preserve layout-specific distinctions (e.g., differentiating sidebars from main content). (3) Answering questions often requires retrieving and aligning relevant information scattered across multiple regions or pages, such as linking a descriptive paragraph to table cells located elsewhere in the document. To address these issues, we propose MoDora, an LLM-powered system for semi-structured document analysis. First, we adopt a local-alignment aggregation strategy to convert OCR-parsed elements into layout-aware components, and conduct type-specific information extraction for components with hierarchical titles or non-text elements. Second, we design the Component-Correlation Tree (CCTree) to hierarchically organize components, explicitly modeling inter-component relations and layout distinctions through a bottom-up cascade summarization process. Finally, we propose a question-type-aware retrieval strategy that supports (1) layout-based grid partitioning for location-based retrieval and (2) LLM-guided pruning for semantic-based retrieval. Experiments show MoDora outperforms baselines by 5.97%-61.07% in accuracy. The code is at https://github.com/weAIDB/MoDora.

As an important modeling paradigm in click-through rate (CTR) prediction, the Deep & Cross Network (DCN) and its derivative models have gained widespread recognition primarily due to their success in a trade-off between computational cost and performance. This paradigm employs a cross network to explicitly model feature interactions with linear growth, while leveraging deep neural networks (DNN) to implicitly capture higher-order feature interactions. However, these models still face several key limitations: (1) The performance of existing explicit feature interaction methods lags behind that of implicit DNN, resulting in overall model performance being dominated by the DNN; (2) While these models claim to capture high-order feature interactions, they often overlook potential noise within these interactions; (3) The learning process for different interaction network branches lacks appropriate supervision signals; and (4) The high-order feature interactions captured by these models are often implicit and non-interpretable due to their reliance on DNN. To address the identified limitations, this paper proposes a novel model, called Fusing Cross Network (FCN), along with two sub-networks: Linear Cross Network (LCN) and Exponential Cross Network (ECN). FCN explicitly captures feature interactions with both linear and exponential growth, eliminating the need to rely on implicit DNN. Moreover, we introduce the Self-Mask operation to filter noise layer by layer and reduce the number of parameters in the cross network by half. To effectively train these two cross networks, we propose a simple yet effective loss function called Tri-BCE, which provides tailored supervision signals for each network. We evaluate the effectiveness, efficiency, and interpretability of FCN on six benchmark datasets. Furthermore, by integrating LCN and ECN, FCN achieves a new state-of-the-art performance.

Creating a single unified interatomic potential capable of attaining ab initio accuracy across all chemistry remains a long-standing challenge in computational chemistry and materials science. This work introduces a training protocol for foundation machine-learning interatomic potentials (MLIPs) that bridge molecular, surface, and materials chemistry through cross-domain learning. First, we introduce enhancements to the MACE architecture that improve its performance on chemically diverse databases by increasing weight sharing across chemical elements and introducing non-linear factors into the tensor decomposition of the product basis. Second, we develop a multi-head replay post-training methodology that enables efficient knowledge transfer across diverse chemical domains. By fine-tuning on datasets at different levels of electronic structure theory, including inorganic crystals, molecular systems, surface chemistry, and reactive organic chemistry, we demonstrate that a single unified model achieves state-of-the-art performance across several chemical domains. Comprehensive benchmarking reveals superior cross-domain transferability compared with existing specialised and multi-task models, with notable improvements in molecular and surface properties while maintaining state-of-the-art performance in materials-property prediction.

As new products are emerging daily, recommendation systems are required to quickly adapt to possible new domains without needing extensive retraining. This work presents ``X-Cross'' -- a novel cross-domain sequential-recommendation model that recommends products in new domains by integrating several domain-specific language models; each model is fine-tuned with low-rank adapters (LoRA). Given a recommendation prompt, operating layer by layer, X-Cross dynamically refines the representation of each source language model by integrating knowledge from all other models. These refined representations are propagated from one layer to the next, leveraging the activations from each domain adapter to ensure domain-specific nuances are preserved while enabling adaptability across domains. Using Amazon datasets for sequential recommendation, X-Cross achieves performance comparable to a model that is fine-tuned with LoRA, while using only 25% of the additional parameters. In cross-domain tasks, such as adapting from Toys domain to Tools, Electronics or Sports, X-Cross demonstrates robust performance, while requiring about 50%-75% less fine-tuning data than LoRA to make fine-tuning effective. Furthermore, X-Cross achieves significant improvement in accuracy over alternative cross-domain baselines. Overall, X-Cross enables scalable and adaptive cross-domain recommendations, reducing computational overhead and providing an efficient solution for data-constrained environments.

Molecular relational learning, whose goal is to learn the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. Recently, graph neural networks have recently shown great success in molecular relational learning by modeling a molecule as a graph structure, and considering atom-level interactions between two molecules. Despite their success, existing molecular relational learning methods tend to overlook the nature of chemistry, i.e., a chemical compound is composed of multiple substructures such as functional groups that cause distinctive chemical reactions. In this work, we propose a novel relational learning framework, called CGIB, that predicts the interaction behavior between a pair of graphs by detecting core subgraphs therein. The main idea is, given a pair of graphs, to find a subgraph from a graph that contains the minimal sufficient information regarding the task at hand conditioned on the paired graph based on the principle of conditional graph information bottleneck. We argue that our proposed method mimics the nature of chemical reactions, i.e., the core substructure of a molecule varies depending on which other molecule it interacts with. Extensive experiments on various tasks with real-world datasets demonstrate the superiority of CGIB over state-of-the-art baselines. Our code is available at https://github.com/Namkyeong/CGIB.

The integration of biomolecular modeling with natural language (BL) has emerged as a promising interdisciplinary area at the intersection of artificial intelligence, chemistry and biology. This approach leverages the rich, multifaceted descriptions of biomolecules contained within textual data sources to enhance our fundamental understanding and enable downstream computational tasks such as biomolecule property prediction. The fusion of the nuanced narratives expressed through natural language with the structural and functional specifics of biomolecules described via various molecular modeling techniques opens new avenues for comprehensively representing and analyzing biomolecules. By incorporating the contextual language data that surrounds biomolecules into their modeling, BL aims to capture a holistic view encompassing both the symbolic qualities conveyed through language as well as quantitative structural characteristics. In this review, we provide an extensive analysis of recent advancements achieved through cross modeling of biomolecules and natural language. (1) We begin by outlining the technical representations of biomolecules employed, including sequences, 2D graphs, and 3D structures. (2) We then examine in depth the rationale and key objectives underlying effective multi-modal integration of language and molecular data sources. (3) We subsequently survey the practical applications enabled to date in this developing research area. (4) We also compile and summarize the available resources and datasets to facilitate future work. (5) Looking ahead, we identify several promising research directions worthy of further exploration and investment to continue advancing the field. The related resources and contents are updating in https://github.com/QizhiPei/Awesome-Biomolecule-Language-Cross-Modeling.

We propose causal isotonic calibration, a novel nonparametric method for calibrating predictors of heterogeneous treatment effects. Furthermore, we introduce cross-calibration, a data-efficient variant of calibration that eliminates the need for hold-out calibration sets. Cross-calibration leverages cross-fitted predictors and generates a single calibrated predictor using all available data. Under weak conditions that do not assume monotonicity, we establish that both causal isotonic calibration and cross-calibration achieve fast doubly-robust calibration rates, as long as either the propensity score or outcome regression is estimated accurately in a suitable sense. The proposed causal isotonic calibrator can be wrapped around any black-box learning algorithm, providing robust and distribution-free calibration guarantees while preserving predictive performance.

The activations of Facial Action Units (AUs) mutually influence one another. While the relationship between a pair of AUs can be complex and unique, existing approaches fail to specifically and explicitly represent such cues for each pair of AUs in each facial display. This paper proposes an AU relationship modelling approach that deep learns a unique graph to explicitly describe the relationship between each pair of AUs of the target facial display. Our approach first encodes each AU's activation status and its association with other AUs into a node feature. Then, it learns a pair of multi-dimensional edge features to describe multiple task-specific relationship cues between each pair of AUs. During both node and edge feature learning, our approach also considers the influence of the unique facial display on AUs' relationship by taking the full face representation as an input. Experimental results on BP4D and DISFA datasets show that both node and edge feature learning modules provide large performance improvements for CNN and transformer-based backbones, with our best systems achieving the state-of-the-art AU recognition results. Our approach not only has a strong capability in modelling relationship cues for AU recognition but also can be easily incorporated into various backbones. Our PyTorch code is made available.

The development and evaluation of Large Language Models (LLMs) have largely focused on individual capabilities. However, this overlooks the intersection of multiple abilities across different types of expertise that are often required for real-world tasks, which we term cross capabilities. To systematically explore this concept, we first define seven core individual capabilities and then pair them to form seven common cross capabilities, each supported by a manually constructed taxonomy. Building on these definitions, we introduce CrossEval, a benchmark comprising 1,400 human-annotated prompts, with 100 prompts for each individual and cross capability. To ensure reliable evaluation, we involve expert annotators to assess 4,200 model responses, gathering 8,400 human ratings with detailed explanations to serve as reference examples. Our findings reveal that, in both static evaluations and attempts to enhance specific abilities, current LLMs consistently exhibit the "Law of the Weakest Link," where cross-capability performance is significantly constrained by the weakest component. Specifically, across 58 cross-capability scores from 17 models, 38 scores are lower than all individual capabilities, while 20 fall between strong and weak, but closer to the weaker ability. These results highlight the under-performance of LLMs in cross-capability tasks, making the identification and improvement of the weakest capabilities a critical priority for future research to optimize performance in complex, multi-dimensional scenarios.

Scientific inquiry requires systems-level reasoning that integrates heterogeneous experimental data, cross-domain knowledge, and mechanistic evidence into coherent explanations. While Large Language Models (LLMs) offer inferential capabilities, they often depend on retrieval-augmented contexts that lack structural depth. Traditional Knowledge Graphs (KGs) attempt to bridge this gap, yet their pairwise constraints fail to capture the irreducible higher-order interactions that govern emergent physical behavior. To address this, we introduce a methodology for constructing hypergraph-based knowledge representations that faithfully encode multi-entity relationships. Applied to a corpus of ~1,100 manuscripts on biocomposite scaffolds, our framework constructs a global hypergraph of 161,172 nodes and 320,201 hyperedges, revealing a scale-free topology (power law exponent ~1.23) organized around highly connected conceptual hubs. This representation prevents the combinatorial explosion typical of pairwise expansions and explicitly preserves the co-occurrence context of scientific formulations. We further demonstrate that equipping agentic systems with hypergraph traversal tools, specifically using node-intersection constraints, enables them to bridge semantically distant concepts. By exploiting these higher-order pathways, the system successfully generates grounded mechanistic hypotheses for novel composite materials, such as linking cerium oxide to PCL scaffolds via chitosan intermediates. This work establishes a "teacherless" agentic reasoning system where hypergraph topology acts as a verifiable guardrail, accelerating scientific discovery by uncovering relationships obscured by traditional graph methods.

Multimodal relation extraction (MRE) is a crucial task in the fields of Knowledge Graph and Multimedia, playing a pivotal role in multimodal knowledge graph construction. However, existing methods are typically limited to extracting a single type of relational triplet, which restricts their ability to extract triplets beyond the specified types. Directly combining these methods fails to capture dynamic cross-modal interactions and introduces significant computational redundancy. Therefore, we propose a novel unified multimodal Relation Extraction framework with Multilevel Optimal Transport and mixture-of-Experts, termed REMOTE, which can simultaneously extract intra-modal and inter-modal relations between textual entities and visual objects. To dynamically select optimal interaction features for different types of relational triplets, we introduce mixture-of-experts mechanism, ensuring the most relevant modality information is utilized. Additionally, considering that the inherent property of multilayer sequential encoding in existing encoders often leads to the loss of low-level information, we adopt a multilevel optimal transport fusion module to preserve low-level features while maintaining multilayer encoding, yielding more expressive representations. Correspondingly, we also create a Unified Multimodal Relation Extraction (UMRE) dataset to evaluate the effectiveness of our framework, encompassing diverse cases where the head and tail entities can originate from either text or image. Extensive experiments show that REMOTE effectively extracts various types of relational triplets and achieves state-of-the-art performanc on almost all metrics across two other public MRE datasets. We release our resources at https://github.com/Nikol-coder/REMOTE.

Reconstructing complex structures from planar cross-sections is a challenging problem, with wide-reaching applications in medical imaging, manufacturing, and topography. Out-of-the-box point cloud reconstruction methods can often fail due to the data sparsity between slicing planes, while current bespoke methods struggle to reconstruct thin geometric structures and preserve topological continuity. This is important for medical applications where thin vessel structures are present in CT and MRI scans. This paper introduces CrossSDF, a novel approach for extracting a 3D signed distance field from 2D signed distances generated from planar contours. Our approach makes the training of neural SDFs contour-aware by using losses designed for the case where geometry is known within 2D slices. Our results demonstrate a significant improvement over existing methods, effectively reconstructing thin structures and producing accurate 3D models without the interpolation artifacts or over-smoothing of prior approaches.

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making them well-suited for modeling complex molecular systems. In this work, we introduce EquiHGNN, an Equivariant HyperGraph Neural Network framework that integrates symmetry-aware representations to improve molecular modeling. By enforcing the equivariance under relevant transformation groups, our approach preserves geometric and topological properties, leading to more robust and physically meaningful representations. We examine a range of equivariant architectures and demonstrate that integrating symmetry constraints leads to notable performance gains on large-scale molecular datasets. Experiments on both small and large molecules show that high-order interactions offer limited benefits for small molecules but consistently outperform 2D graphs on larger ones. Adding geometric features to these high-order structures further improves the performance, emphasizing the value of spatial information in molecular learning. Our source code is available at https://github.com/HySonLab/EquiHGNN/

Cross-view object correspondence, exemplified by the representative task of ego-exo object correspondence, aims to establish consistent associations of the same object across different viewpoints (e.g., ego-centric and exo-centric). This task poses significant challenges due to drastic viewpoint and appearance variations, making existing segmentation models, such as SAM2, non-trivial to apply directly. To address this, we present V^2-SAM, a unified cross-view object correspondence framework that adapts SAM2 from single-view segmentation to cross-view correspondence through two complementary prompt generators. Specifically, the Cross-View Anchor Prompt Generator (V^2-Anchor), built upon DINOv3 features, establishes geometry-aware correspondences and, for the first time, unlocks coordinate-based prompting for SAM2 in cross-view scenarios, while the Cross-View Visual Prompt Generator (V^2-Visual) enhances appearance-guided cues via a novel visual prompt matcher that aligns ego-exo representations from both feature and structural perspectives. To effectively exploit the strengths of both prompts, we further adopt a multi-expert design and introduce a Post-hoc Cyclic Consistency Selector (PCCS) that adaptively selects the most reliable expert based on cyclic consistency. Extensive experiments validate the effectiveness of V^2-SAM, achieving new state-of-the-art performance on Ego-Exo4D (ego-exo object correspondence), DAVIS-2017 (video object tracking), and HANDAL-X (robotic-ready cross-view correspondence).

Transformer networks have achieved remarkable success across diverse domains, leveraging a variety of architectural innovations, including residual connections. However, traditional residual connections, which simply sum the outputs of previous layers, can dilute crucial information. This work introduces DeepCrossAttention (DCA), an approach that enhances residual learning in transformers. DCA employs learnable, input-dependent weights to dynamically combine layer outputs, enabling the model to selectively focus on the most relevant information in any of the previous layers. Furthermore, DCA incorporates depth-wise cross-attention, allowing for richer interactions between layers at different depths. Our language modeling experiments show that DCA achieves improved perplexity for a given training time. Moreover, DCA obtains the same model quality up to 3x faster while adding a negligible number of parameters. Theoretical analysis confirms that DCA provides an improved trade-off between accuracy and model size when the ratio of collective layer ranks to the ambient dimension falls below a critical threshold.

We study the implications of the modeling choice to use a graph, instead of a hypergraph, to represent real-world interconnected systems whose constituent relationships are of higher order by nature. Such a modeling choice typically involves an underlying projection process that maps the original hypergraph onto a graph, and is common in graph-based analysis. While hypergraph projection can potentially lead to loss of higher-order relations, there exists very limited studies on the consequences of doing so, as well as its remediation. This work fills this gap by doing two things: (1) we develop analysis based on graph and set theory, showing two ubiquitous patterns of hyperedges that are root to structural information loss in all hypergraph projections; we also quantify the combinatorial impossibility of recovering the lost higher-order structures if no extra help is provided; (2) we still seek to recover the lost higher-order structures in hypergraph projection, and in light of (1)'s findings we propose to relax the problem into a learning-based setting. Under this setting, we develop a learning-based hypergraph reconstruction method based on an important statistic of hyperedge distributions that we find. Our reconstruction method is evaluated on 8 real-world datasets under different settings, and exhibits consistently good performance. We also demonstrate benefits of the reconstructed hypergraphs via use cases of protein rankings and link predictions.

Self-supervised learning has recently gained growing interest in molecular modeling for scientific tasks such as AI-assisted drug discovery. Current studies consider leveraging both 2D and 3D molecular structures for representation learning. However, relying on straightforward alignment strategies that treat each modality separately, these methods fail to exploit the intrinsic correlation between 2D and 3D representations that reflect the underlying structural characteristics of molecules, and only perform coarse-grained molecule-level alignment. To derive fine-grained alignment and promote structural molecule understanding, we introduce an atomic-relation level "blend-then-predict" self-supervised learning approach, MoleBLEND, which first blends atom relations represented by different modalities into one unified relation matrix for joint encoding, then recovers modality-specific information for 2D and 3D structures individually. By treating atom relationships as anchors, MoleBLEND organically aligns and integrates visually dissimilar 2D and 3D modalities of the same molecule at fine-grained atomic level, painting a more comprehensive depiction of each molecule. Extensive experiments show that MoleBLEND achieves state-of-the-art performance across major 2D/3D molecular benchmarks. We further provide theoretical insights from the perspective of mutual-information maximization, demonstrating that our method unifies contrastive, generative (cross-modality prediction) and mask-then-predict (single-modality prediction) objectives into one single cohesive framework.

Many production processes are characterized by numerous and complex cause-and-effect relationships. Since they are only partially known they pose a challenge to effective process control. In this work we present how Structural Equation Models can be used for deriving cause-and-effect relationships from the combination of prior knowledge and process data in the manufacturing domain. Compared to existing applications, we do not assume linear relationships leading to more informative results.

Despite encouraging progress in 3D scene understanding, it remains challenging to develop an effective Large Multi-modal Model (LMM) that is capable of understanding and reasoning in complex 3D environments. Most previous methods typically encode 3D point and 2D image features separately, neglecting interactions between 2D semantics and 3D object properties, as well as the spatial relationships within the 3D environment. This limitation not only hinders comprehensive representations of 3D scene, but also compromises training and inference efficiency. To address these challenges, we propose a unified Instance-aware 3D Large Multi-modal Model (Inst3D-LMM) to deal with multiple 3D scene understanding tasks simultaneously. To obtain the fine-grained instance-level visual tokens, we first introduce a novel Multi-view Cross-Modal Fusion (MCMF) module to inject the multi-view 2D semantics into their corresponding 3D geometric features. For scene-level relation-aware tokens, we further present a 3D Instance Spatial Relation (3D-ISR) module to capture the intricate pairwise spatial relationships among objects. Additionally, we perform end-to-end multi-task instruction tuning simultaneously without the subsequent task-specific fine-tuning. Extensive experiments demonstrate that our approach outperforms the state-of-the-art methods across 3D scene understanding, reasoning and grounding tasks. Source code is available at https://github.com/hanxunyu/Inst3D-LMM

Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials science, where innovation demands integrating concepts from molecular chemistry to mechanical performance, this is especially acute. Neither humans nor single-agent LLMs can fully contend with this torrent of information, with the latter often prone to hallucinations. To address this bottleneck, we introduce a multi-agent framework guided by large-scale knowledge graphs to find sustainable substitutes for per- and polyfluoroalkyl substances (PFAS)-chemicals currently under intense regulatory scrutiny. Agents in the framework specialize in problem decomposition, evidence retrieval, design parameter extraction, and graph traversal, uncovering latent connections across distinct knowledge pockets to support hypothesis generation. Ablation studies show that the full multi-agent pipeline outperforms single-shot prompting, underscoring the value of distributed specialization and relational reasoning. We demonstrate that by tailoring graph traversal strategies, the system alternates between exploitative searches focusing on domain-critical outcomes and exploratory searches surfacing emergent cross-connections. Illustrated through the exemplar of biomedical tubing, the framework generates sustainable PFAS-free alternatives that balance tribological performance, thermal stability, chemical resistance, and biocompatibility. This work establishes a framework combining knowledge graphs with multi-agent reasoning to expand the materials design space, showcasing several initial design candidates to demonstrate the approach.

Relation Extraction (RE) has attracted increasing attention, but current RE evaluation is limited to in-domain evaluation setups. Little is known on how well a RE system fares in challenging, but realistic out-of-distribution evaluation setups. To address this gap, we propose CrossRE, a new, freely-available cross-domain benchmark for RE, which comprises six distinct text domains and includes multi-label annotations. An additional innovation is that we release meta-data collected during annotation, to include explanations and flags of difficult instances. We provide an empirical evaluation with a state-of-the-art model for relation classification. As the meta-data enables us to shed new light on the state-of-the-art model, we provide a comprehensive analysis on the impact of difficult cases and find correlations between model and human annotations. Overall, our empirical investigation highlights the difficulty of cross-domain RE. We release our dataset, to spur more research in this direction.

We propose a generalization of transformer neural network architecture for arbitrary graphs. The original transformer was designed for Natural Language Processing (NLP), which operates on fully connected graphs representing all connections between the words in a sequence. Such architecture does not leverage the graph connectivity inductive bias, and can perform poorly when the graph topology is important and has not been encoded into the node features. We introduce a graph transformer with four new properties compared to the standard model. First, the attention mechanism is a function of the neighborhood connectivity for each node in the graph. Second, the positional encoding is represented by the Laplacian eigenvectors, which naturally generalize the sinusoidal positional encodings often used in NLP. Third, the layer normalization is replaced by a batch normalization layer, which provides faster training and better generalization performance. Finally, the architecture is extended to edge feature representation, which can be critical to tasks s.a. chemistry (bond type) or link prediction (entity relationship in knowledge graphs). Numerical experiments on a graph benchmark demonstrate the performance of the proposed graph transformer architecture. This work closes the gap between the original transformer, which was designed for the limited case of line graphs, and graph neural networks, that can work with arbitrary graphs. As our architecture is simple and generic, we believe it can be used as a black box for future applications that wish to consider transformer and graphs.

How does the internal computation of a machine learning model transform inputs into predictions? In this paper, we introduce a task called component modeling that aims to address this question. The goal of component modeling is to decompose an ML model's prediction in terms of its components -- simple functions (e.g., convolution filters, attention heads) that are the "building blocks" of model computation. We focus on a special case of this task, component attribution, where the goal is to estimate the counterfactual impact of individual components on a given prediction. We then present COAR, a scalable algorithm for estimating component attributions; we demonstrate its effectiveness across models, datasets, and modalities. Finally, we show that component attributions estimated with COAR directly enable model editing across five tasks, namely: fixing model errors, ``forgetting'' specific classes, boosting subpopulation robustness, localizing backdoor attacks, and improving robustness to typographic attacks. We provide code for COAR at https://github.com/MadryLab/modelcomponents .

Mechanistic interpretability seeks to reverse-engineer neural network computations into human-understandable algorithms, yet extracting sparse computational circuits from billion-parameter language models remains challenging due to exponential search complexity and pervasive polysemanticity. The proposed Hierarchical Attribution Graph Decomposition (HAGD) framework reduces circuit discovery complexity from O(2^n) exhaustive enumeration to O(n^2 log n) through multi-resolution abstraction hierarchies and differentiable circuit search. The methodology integrates cross-layer transcoders for monosemantic feature extraction, graph neural network meta-learning for topology prediction, and causal intervention protocols for validation. Empirical evaluation spans GPT-2 variants, Llama-7B through Llama-70B, and Pythia suite models across algorithmic tasks and natural language benchmarks. On modular arithmetic tasks, the framework achieves up to 91% behavioral preservation (pm2.3\% across runs) while maintaining interpretable subgraph sizes. Cross-architecture transfer experiments suggest that discovered circuits exhibit moderate structural similarity (averaging 67%) across model families, indicating potential shared computational patterns. These results provide preliminary foundations for interpretability at larger model scales while identifying significant limitations in current attribution methodologies that require future advances.

Artefact descriptions are the primary carriers of engineering design knowledge that is both an outcome and a driver of the design process. While an artefact could be described in different connotations, the design process requires a description to embody engineering design knowledge, which is expressed in the text through intricate placement of entities and relationships. As large-language models learn from all kinds of text merely as a sequence of characters/tokens, these are yet to generate text that embodies explicit engineering design facts. Existing ontological design theories are less likely to guide the large-language models whose applications are currently limited to ideation and learning purposes. In this article, we explicate engineering design knowledge as knowledge graphs from a large sample of 33,881 patent documents. We examine the constituents of these knowledge graphs to understand the linguistic and structural basis of engineering design knowledge. In terms of linguistic basis, we observe that entities and relationships could be generalised to 64 and 24 linguistic syntaxes. While relationships mainly capture attributes ('of'), structure ('in', 'with'), purpose ('to', 'for'), hierarchy ('include'), exemplification ('such as'), and behaviour ('to', 'from'), the hierarchical relationships could specifically be identified using 75 unique syntaxes. To understand the structural basis, we draw inspiration from various studies on biological/ecological networks and discover motifs from patent knowledge graphs. We identify four 3-node and four 4-node patterns that could further be converged and simplified into sequence [->...->], aggregation [->...<-], and hierarchy [<-...->]. Expected to guide large-language model based design tools, we propose few regulatory precepts for concretising abstract entities and relationships within subgraphs, while explicating hierarchical structures.

Click Through Rate (CTR) prediction plays an essential role in recommender systems and online advertising. It is crucial to effectively model feature interactions to improve the prediction performance of CTR models. However, existing methods face three significant challenges. First, while most methods can automatically capture high-order feature interactions, their performance tends to diminish as the order of feature interactions increases. Second, existing methods lack the ability to provide convincing interpretations of the prediction results, especially for high-order feature interactions, which limits the trustworthiness of their predictions. Third, many methods suffer from the presence of redundant parameters, particularly in the embedding layer. This paper proposes a novel method called Gated Deep Cross Network (GDCN) and a Field-level Dimension Optimization (FDO) approach to address these challenges. As the core structure of GDCN, Gated Cross Network (GCN) captures explicit high-order feature interactions and dynamically filters important interactions with an information gate in each order. Additionally, we use the FDO approach to learn condensed dimensions for each field based on their importance. Comprehensive experiments on five datasets demonstrate the effectiveness, superiority and interpretability of GDCN. Moreover, we verify the effectiveness of FDO in learning various dimensions and reducing model parameters. The code is available on https://github.com/anonctr/GDCN.

As pretrained text-to-image diffusion models become increasingly powerful, recent efforts have been made to distill knowledge from these text-to-image pretrained models for optimizing a text-guided 3D model. Most of the existing methods generate a holistic 3D model from a plain text input. This can be problematic when the text describes a complex scene with multiple objects, because the vectorized text embeddings are inherently unable to capture a complex description with multiple entities and relationships. Holistic 3D modeling of the entire scene further prevents accurate grounding of text entities and concepts. To address this limitation, we propose GraphDreamer, a novel framework to generate compositional 3D scenes from scene graphs, where objects are represented as nodes and their interactions as edges. By exploiting node and edge information in scene graphs, our method makes better use of the pretrained text-to-image diffusion model and is able to fully disentangle different objects without image-level supervision. To facilitate modeling of object-wise relationships, we use signed distance fields as representation and impose a constraint to avoid inter-penetration of objects. To avoid manual scene graph creation, we design a text prompt for ChatGPT to generate scene graphs based on text inputs. We conduct both qualitative and quantitative experiments to validate the effectiveness of GraphDreamer in generating high-fidelity compositional 3D scenes with disentangled object entities.

Node importance estimation (NIE) in heterogeneous knowledge graphs is a critical yet challenging task, essential for applications such as recommendation, knowledge reasoning, and question answering. Existing methods often rely on pairwise connections, neglecting high-order dependencies among multiple entities and relations, and they treat structural and semantic signals independently, hindering effective cross-modal integration. To address these challenges, we propose MetaHGNIE, a meta-path induced hypergraph contrastive learning framework for disentangling and aligning structural and semantic information. MetaHGNIE constructs a higher-order knowledge graph via meta-path sequences, where typed hyperedges capture multi-entity relational contexts. Structural dependencies are aggregated with local attention, while semantic representations are encoded through a hypergraph transformer equipped with sparse chunking to reduce redundancy. Finally, a multimodal fusion module integrates structural and semantic embeddings under contrastive learning with auxiliary supervision, ensuring robust cross-modal alignment. Extensive experiments on benchmark NIE datasets demonstrate that MetaHGNIE consistently outperforms state-of-the-art baselines. These results highlight the effectiveness of explicitly modeling higher-order interactions and cross-modal alignment in heterogeneous knowledge graphs. Our code is available at https://github.com/SEU-WENJIA/DualHNIE

Recent advances in learning multi-modal representation have witnessed the success in biomedical domains. While established techniques enable handling multi-modal information, the challenges are posed when extended to various clinical modalities and practical modalitymissing setting due to the inherent modality gaps. To tackle these, we propose an innovative Modality-prompted Heterogeneous Graph for Omnimodal Learning (GTP-4o), which embeds the numerous disparate clinical modalities into a unified representation, completes the deficient embedding of missing modality and reformulates the cross-modal learning with a graph-based aggregation. Specially, we establish a heterogeneous graph embedding to explicitly capture the diverse semantic properties on both the modality-specific features (nodes) and the cross-modal relations (edges). Then, we design a modality-prompted completion that enables completing the inadequate graph representation of missing modality through a graph prompting mechanism, which generates hallucination graphic topologies to steer the missing embedding towards the intact representation. Through the completed graph, we meticulously develop a knowledge-guided hierarchical cross-modal aggregation consisting of a global meta-path neighbouring to uncover the potential heterogeneous neighbors along the pathways driven by domain knowledge, and a local multi-relation aggregation module for the comprehensive cross-modal interaction across various heterogeneous relations. We assess the efficacy of our methodology on rigorous benchmarking experiments against prior state-of-the-arts. In a nutshell, GTP-4o presents an initial foray into the intriguing realm of embedding, relating and perceiving the heterogeneous patterns from various clinical modalities holistically via a graph theory. Project page: https://gtp-4-o.github.io/.

As models and data scale, independently trained networks often induce analogous notions of similarity. But, matching similarities is weaker than establishing an explicit correspondence between the representation spaces, especially for multimodal models, where consistency must hold not only within each modality, but also for the learned image-text coupling. We therefore ask: given two independently trained multimodal contrastive models (with encoders (f, g) and (f,g)) -- trained on different distributions and with different architectures -- does a systematic geometric relationship exist between their embedding spaces? If so, what form does it take, and does it hold uniformly across modalities? In this work, we show that across model families such as CLIP, SigLIP, and FLAVA, this geometric relationship is well approximated by an orthogonal map (up to a global mean shift), i.e., there exists an orthogonal map Q where Q^top Q = I such that f(x)approx Q f(x) for paired images x. Strikingly, the same Q simultaneously aligns the text encoders i.e., g(y)approx Q g(y) for texts y. Theoretically, we prove that if the multimodal kernel agrees across models on a small anchor set i.e. langle f(x), g(y)rangle approx langle f(x), g(y)rangle, then the two models must be related by a single orthogonal map Q and the same Q maps images and text across models. More broadly, this finding enables backward-compatible model upgrades, avoiding costly re-embedding, and has implications for the privacy of learned representations. Our project page: https://canonical-multimodal.github.io/

Scientific posters play a vital role in academic communication by presenting ideas through visual summaries. Analyzing reading order and parent-child relations of posters is essential for building structure-aware interfaces that facilitate clear and accurate understanding of research content. Despite their prevalence in academic communication, posters remain underexplored in structural analysis research, which has primarily focused on papers. To address this gap, we constructed SciPostLayoutTree, a dataset of approximately 8,000 posters annotated with reading order and parent-child relations. Compared to an existing structural analysis dataset, SciPostLayoutTree contains more instances of spatially challenging relations, including upward, horizontal, and long-distance relations. As a solution to these challenges, we develop Layout Tree Decoder, which incorporates visual features as well as bounding box features including position and category information. The model also uses beam search to predict relations while capturing sequence-level plausibility. Experimental results demonstrate that our model improves the prediction accuracy for spatially challenging relations and establishes a solid baseline for poster structure analysis. The dataset is publicly available at https://huggingface.co/datasets/omron-sinicx/scipostlayouttree. The code is also publicly available at https://github.com/omron-sinicx/scipostlayouttree.

Sexual dimorphism is a critical factor in many biological and medical research fields. In biomechanics and bioengineering, understanding sex differences is crucial for studying musculoskeletal conditions such as temporomandibular disorder (TMD). This paper focuses on the association between the craniofacial skeletal morphology and temporomandibular joint (TMJ) related masticatory muscle attachments to discern sex differences. Data were collected from 10 male and 11 female cadaver heads to investigate sex-specific relationships between the skull and muscles. We propose a conditional cross-covariance reduction (CCR) model, designed to examine the dynamic association between two sets of random variables conditioned on a third binary variable (e.g., sex), highlighting the most distinctive sex-related relationships between skull and muscle attachments in the human cadaver data. Under the CCR model, we employ a sparse singular value decomposition algorithm and introduce a sequential permutation for selecting sparsity (SPSS) method to select important variables and to determine the optimal number of selected variables.

Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has been limited due to the challenges of training effective models across multiple chemical domains. To address this, we introduce Joint Multi-domain Pre-training (JMP), a supervised pre-training strategy that simultaneously trains on multiple datasets from different chemical domains, treating each dataset as a unique pre-training task within a multi-task framework. Our combined training dataset consists of sim120M systems from OC20, OC22, ANI-1x, and Transition-1x. We evaluate performance and generalization by fine-tuning over a diverse set of downstream tasks and datasets including: QM9, rMD17, MatBench, QMOF, SPICE, and MD22. JMP demonstrates an average improvement of 59% over training from scratch, and matches or sets state-of-the-art on 34 out of 40 tasks. Our work highlights the potential of pre-training strategies that utilize diverse data to advance property prediction across chemical domains, especially for low-data tasks.

Cross-modal metric learning is a prominent research topic that bridges the semantic heterogeneity between vision and language. Existing methods frequently utilize simple cosine or complex distance metrics to transform the pairwise features into a similarity score, which suffers from an inadequate or inefficient capability for distance measurements. Consequently, we propose a Generalized Structural Sparse Function to dynamically capture thorough and powerful relationships across modalities for pair-wise similarity learning while remaining concise but efficient. Specifically, the distance metric delicately encapsulates two formats of diagonal and block-diagonal terms, automatically distinguishing and highlighting the cross-channel relevancy and dependency inside a structured and organized topology. Hence, it thereby empowers itself to adapt to the optimal matching patterns between the paired features and reaches a sweet spot between model complexity and capability. Extensive experiments on cross-modal and two extra uni-modal retrieval tasks (image-text retrieval, person re-identification, fine-grained image retrieval) have validated its superiority and flexibility over various popular retrieval frameworks. More importantly, we further discover that it can be seamlessly incorporated into multiple application scenarios, and demonstrates promising prospects from Attention Mechanism to Knowledge Distillation in a plug-and-play manner. Our code is publicly available at: https://github.com/Paranioar/GSSF.

Link prediction, a fundamental task on graphs, has proven indispensable in various applications, e.g., friend recommendation, protein analysis, and drug interaction prediction. However, since datasets span a multitude of domains, they could have distinct underlying mechanisms of link formation. Evidence in existing literature underscores the absence of a universally best algorithm suitable for all datasets. In this paper, we endeavor to explore principles of link prediction across diverse datasets from a data-centric perspective. We recognize three fundamental factors critical to link prediction: local structural proximity, global structural proximity, and feature proximity. We then unearth relationships among those factors where (i) global structural proximity only shows effectiveness when local structural proximity is deficient. (ii) The incompatibility can be found between feature and structural proximity. Such incompatibility leads to GNNs for Link Prediction (GNN4LP) consistently underperforming on edges where the feature proximity factor dominates. Inspired by these new insights from a data perspective, we offer practical instruction for GNN4LP model design and guidelines for selecting appropriate benchmark datasets for more comprehensive evaluations.

Reasoning over visual relationships-spatial, functional, interactional, social, etc.-is considered to be a fundamental component of human cognition. Yet, despite the major advances in visual comprehension in multimodal language models (MLMs), precise reasoning over relationships and their generations remains a challenge. We introduce ROBIN: an MLM instruction-tuned with densely annotated relationships capable of constructing high-quality dense scene graphs at scale. To train ROBIN, we curate SVG, a synthetic scene graph dataset by completing the missing relations of selected objects in existing scene graphs using a teacher MLM and a carefully designed filtering process to ensure high-quality. To generate more accurate and rich scene graphs at scale for any image, we introduce SG-EDIT: a self-distillation framework where GPT-4o further refines ROBIN's predicted scene graphs by removing unlikely relations and/or suggesting relevant ones. In total, our dataset contains 146K images and 5.6M relationships for 2.6M objects. Results show that our ROBIN-3B model, despite being trained on less than 3 million instances, outperforms similar-size models trained on over 300 million instances on relationship understanding benchmarks, and even surpasses larger models up to 13B parameters. Notably, it achieves state-of-the-art performance in referring expression comprehension with a score of 88.9, surpassing the previous best of 87.4. Our results suggest that training on the refined scene graph data is crucial to maintaining high performance across diverse visual reasoning task.

In this paper, we propose a novel learning paradigm, termed Chain-of-Model (CoM), which incorporates the causal relationship into the hidden states of each layer as a chain style, thereby introducing great scaling efficiency in model training and inference flexibility in deployment. We introduce the concept of Chain-of-Representation (CoR), which formulates the hidden states at each layer as a combination of multiple sub-representations (i.e., chains) at the hidden dimension level. In each layer, each chain from the output representations can only view all of its preceding chains in the input representations. Consequently, the model built upon CoM framework can progressively scale up the model size by increasing the chains based on the previous models (i.e., chains), and offer multiple sub-models at varying sizes for elastic inference by using different chain numbers. Based on this principle, we devise Chain-of-Language-Model (CoLM), which incorporates the idea of CoM into each layer of Transformer architecture. Based on CoLM, we further introduce CoLM-Air by introducing a KV sharing mechanism, that computes all keys and values within the first chain and then shares across all chains. This design demonstrates additional extensibility, such as enabling seamless LM switching, prefilling acceleration and so on. Experimental results demonstrate our CoLM family can achieve comparable performance to the standard Transformer, while simultaneously enabling greater flexiblity, such as progressive scaling to improve training efficiency and offer multiple varying model sizes for elastic inference, paving a a new way toward building language models. Our code will be released in the future at: https://github.com/microsoft/CoLM.

Identifying relations between objects is central to understanding the scene. While several works have been proposed for relation modeling in the image domain, there have been many constraints in the video domain due to challenging dynamics of spatio-temporal interactions (e.g., between which objects are there an interaction? when do relations start and end?). To date, two representative methods have been proposed to tackle Video Visual Relation Detection (VidVRD): segment-based and window-based. We first point out limitations of these methods and propose a novel approach named Temporal Span Proposal Network (TSPN). TSPN tells what to look: it sparsifies relation search space by scoring relationness of object pair, i.e., measuring how probable a relation exist. TSPN tells when to look: it simultaneously predicts start-end timestamps (i.e., temporal spans) and categories of the all possible relations by utilizing full video context. These two designs enable a win-win scenario: it accelerates training by 2X or more than existing methods and achieves competitive performance on two VidVRD benchmarks (ImageNet-VidVDR and VidOR). Moreover, comprehensive ablative experiments demonstrate the effectiveness of our approach. Codes are available at https://github.com/sangminwoo/Temporal-Span-Proposal-Network-VidVRD.

Model diffing, the process of comparing models' internal representations to identify their differences, is a promising approach for uncovering safety-critical behaviors in new models. However, its application has so far been primarily focused on comparing a base model with its finetune. Since new LLM releases are often novel architectures, cross-architecture methods are essential to make model diffing widely applicable. Crosscoders are one solution capable of cross-architecture model diffing but have only ever been applied to base vs finetune comparisons. We provide the first application of crosscoders to cross-architecture model diffing and introduce Dedicated Feature Crosscoders (DFCs), an architectural modification designed to better isolate features unique to one model. Using this technique, we find in an unsupervised fashion features including Chinese Communist Party alignment in Qwen3-8B and Deepseek-R1-0528-Qwen3-8B, American exceptionalism in Llama3.1-8B-Instruct, and a copyright refusal mechanism in GPT-OSS-20B. Together, our results work towards establishing cross-architecture crosscoder model diffing as an effective method for identifying meaningful behavioral differences between AI models.

Modeling high-order feature interactions efficiently is a central challenge in click-through rate and conversion rate prediction. Modern industrial recommender systems are predominantly built upon deep learning recommendation models, where the interaction backbone plays a critical role in determining both predictive performance and system efficiency. However, existing interaction modules often struggle to simultaneously achieve strong interaction capacity, high computational efficiency, and good scalability, resulting in limited ROI when models are scaled under strict production constraints. In this work, we propose MLCC, a structured feature interaction architecture that organizes feature crosses through hierarchical compression and dynamic composition, which can efficiently capture high-order feature dependencies while maintaining favorable computational complexity. We further introduce MC-MLCC, a Multi-Channel extension that decomposes feature interactions into parallel subspaces, enabling efficient horizontal scaling with improved representation capacity and significantly reduced parameter growth. Extensive experiments on three public benchmarks and a large-scale industrial dataset show that our proposed models consistently outperform strong DLRM-style baselines by up to 0.52 AUC, while reducing model parameters and FLOPs by up to 26times under comparable performance. Comprehensive scaling analyses demonstrate stable and predictable scaling behavior across embedding dimension, head number, and channel count, with channel-based scaling achieving substantially better efficiency than conventional embedding inflation. Finally, online A/B testing on a real-world advertising platform validates the practical effectiveness of our approach, which has been widely adopted in Bilibili advertising system under strict latency and resource constraints.

Subject-driven text-to-image (T2I) customization has drawn significant interest in academia and industry. This task enables pre-trained models to generate novel images based on unique subjects. Existing studies adopt a self-reconstructive perspective, focusing on capturing all details of a single image, which will misconstrue the specific image's irrelevant attributes (e.g., view, pose, and background) as the subject intrinsic attributes. This misconstruction leads to both overfitting or underfitting of irrelevant and intrinsic attributes of the subject, i.e., these attributes are over-represented or under-represented simultaneously, causing a trade-off between similarity and controllability. In this study, we argue an ideal subject representation can be achieved by a cross-differential perspective, i.e., decoupling subject intrinsic attributes from irrelevant attributes via contrastive learning, which allows the model to focus more on intrinsic attributes through intra-consistency (features of the same subject are spatially closer) and inter-distinctiveness (features of different subjects have distinguished differences). Specifically, we propose CustomContrast, a novel framework, which includes a Multilevel Contrastive Learning (MCL) paradigm and a Multimodal Feature Injection (MFI) Encoder. The MCL paradigm is used to extract intrinsic features of subjects from high-level semantics to low-level appearance through crossmodal semantic contrastive learning and multiscale appearance contrastive learning. To facilitate contrastive learning, we introduce the MFI encoder to capture cross-modal representations. Extensive experiments show the effectiveness of CustomContrast in subject similarity and text controllability.

Vision-and-language reasoning requires an understanding of visual concepts, language semantics, and, most importantly, the alignment and relationships between these two modalities. We thus propose the LXMERT (Learning Cross-Modality Encoder Representations from Transformers) framework to learn these vision-and-language connections. In LXMERT, we build a large-scale Transformer model that consists of three encoders: an object relationship encoder, a language encoder, and a cross-modality encoder. Next, to endow our model with the capability of connecting vision and language semantics, we pre-train the model with large amounts of image-and-sentence pairs, via five diverse representative pre-training tasks: masked language modeling, masked object prediction (feature regression and label classification), cross-modality matching, and image question answering. These tasks help in learning both intra-modality and cross-modality relationships. After fine-tuning from our pre-trained parameters, our model achieves the state-of-the-art results on two visual question answering datasets (i.e., VQA and GQA). We also show the generalizability of our pre-trained cross-modality model by adapting it to a challenging visual-reasoning task, NLVR2, and improve the previous best result by 22% absolute (54% to 76%). Lastly, we demonstrate detailed ablation studies to prove that both our novel model components and pre-training strategies significantly contribute to our strong results; and also present several attention visualizations for the different encoders. Code and pre-trained models publicly available at: https://github.com/airsplay/lxmert

Learning medical visual representations directly from paired radiology reports has become an emerging topic in representation learning. However, existing medical image-text joint learning methods are limited by instance or local supervision analysis, ignoring disease-level semantic correspondences. In this paper, we present a novel Multi-Granularity Cross-modal Alignment (MGCA) framework for generalized medical visual representation learning by harnessing the naturally exhibited semantic correspondences between medical image and radiology reports at three different levels, i.e., pathological region-level, instance-level, and disease-level. Specifically, we first incorporate the instance-wise alignment module by maximizing the agreement between image-report pairs. Further, for token-wise alignment, we introduce a bidirectional cross-attention strategy to explicitly learn the matching between fine-grained visual tokens and text tokens, followed by contrastive learning to align them. More important, to leverage the high-level inter-subject relationship semantic (e.g., disease) correspondences, we design a novel cross-modal disease-level alignment paradigm to enforce the cross-modal cluster assignment consistency. Extensive experimental results on seven downstream medical image datasets covering image classification, object detection, and semantic segmentation tasks demonstrate the stable and superior performance of our framework.

Despite their exceptional generative abilities, large text-to-image diffusion models, much like skilled but careless artists, often struggle with accurately depicting visual relationships between objects. This issue, as we uncover through careful analysis, arises from a misaligned text encoder that struggles to interpret specific relationships and differentiate the logical order of associated objects. To resolve this, we introduce a novel task termed Relation Rectification, aiming to refine the model to accurately represent a given relationship it initially fails to generate. To address this, we propose an innovative solution utilizing a Heterogeneous Graph Convolutional Network (HGCN). It models the directional relationships between relation terms and corresponding objects within the input prompts. Specifically, we optimize the HGCN on a pair of prompts with identical relational words but reversed object orders, supplemented by a few reference images. The lightweight HGCN adjusts the text embeddings generated by the text encoder, ensuring the accurate reflection of the textual relation in the embedding space. Crucially, our method retains the parameters of the text encoder and diffusion model, preserving the model's robust performance on unrelated descriptions. We validated our approach on a newly curated dataset of diverse relational data, demonstrating both quantitative and qualitative enhancements in generating images with precise visual relations. Project page: https://wuyinwei-hah.github.io/rrnet.github.io/.

The field of bioinformatics has seen significant progress, making the cross-modal text-molecule retrieval task increasingly vital. This task focuses on accurately retrieving molecule structures based on textual descriptions, by effectively aligning textual descriptions and molecules to assist researchers in identifying suitable molecular candidates. However, many existing approaches overlook the details inherent in molecule sub-structures. In this work, we introduce the Optimal TRansport-based Multi-grained Alignments model (ORMA), a novel approach that facilitates multi-grained alignments between textual descriptions and molecules. Our model features a text encoder and a molecule encoder. The text encoder processes textual descriptions to generate both token-level and sentence-level representations, while molecules are modeled as hierarchical heterogeneous graphs, encompassing atom, motif, and molecule nodes to extract representations at these three levels. A key innovation in ORMA is the application of Optimal Transport (OT) to align tokens with motifs, creating multi-token representations that integrate multiple token alignments with their corresponding motifs. Additionally, we employ contrastive learning to refine cross-modal alignments at three distinct scales: token-atom, multitoken-motif, and sentence-molecule, ensuring that the similarities between correctly matched text-molecule pairs are maximized while those of unmatched pairs are minimized. To our knowledge, this is the first attempt to explore alignments at both the motif and multi-token levels. Experimental results on the ChEBI-20 and PCdes datasets demonstrate that ORMA significantly outperforms existing state-of-the-art (SOTA) models.

Scene Graph Generation (SGG) is a task that encodes visual relationships between objects in images as graph structures. SGG shows significant promise as a foundational component for downstream tasks, such as reasoning for embodied agents. To enable real-time applications, SGG must address the trade-off between performance and inference speed. However, current methods tend to focus on one of the following: (1) improving relation prediction accuracy, (2) enhancing object detection accuracy, or (3) reducing latency, without aiming to balance all three objectives simultaneously. To address this limitation, we build on the powerful Real-time Efficiency and Accuracy Compromise for Tradeoffs in Scene Graph Generation (REACT) architecture and propose REACT++, a new state-of-the-art model for real-time SGG. By leveraging efficient feature extraction and subject-to-object cross-attention within the prototype space, REACT++ balances latency and representational power. REACT++ achieves the highest inference speed among existing SGG models, improving relation prediction accuracy without sacrificing object detection performance. Compared to the previous REACT version, REACT++ is 20% faster with a gain of 10% in relation prediction accuracy on average. The code is available at https://github.com/Maelic/SGG-Benchmark.

In this work, we seek new insights into the underlying challenges of the Scene Graph Generation (SGG) task. Quantitative and qualitative analysis of the Visual Genome dataset implies -- 1) Ambiguity: even if inter-object relationship contains the same object (or predicate), they may not be visually or semantically similar, 2) Asymmetry: despite the nature of the relationship that embodied the direction, it was not well addressed in previous studies, and 3) Higher-order contexts: leveraging the identities of certain graph elements can help to generate accurate scene graphs. Motivated by the analysis, we design a novel SGG framework, Local-to-Global Interaction Networks (LOGIN). Locally, interactions extract the essence between three instances of subject, object, and background, while baking direction awareness into the network by explicitly constraining the input order of subject and object. Globally, interactions encode the contexts between every graph component (i.e., nodes and edges). Finally, Attract & Repel loss is utilized to fine-tune the distribution of predicate embeddings. By design, our framework enables predicting the scene graph in a bottom-up manner, leveraging the possible complementariness. To quantify how much LOGIN is aware of relational direction, a new diagnostic task called Bidirectional Relationship Classification (BRC) is also proposed. Experimental results demonstrate that LOGIN can successfully distinguish relational direction than existing methods (in BRC task), while showing state-of-the-art results on the Visual Genome benchmark (in SGG task).

The cascade of 2D geometric transformations were exploited to model relations between entities in a knowledge graph (KG), leading to an effective KG embedding (KGE) model, CompoundE. Furthermore, the rotation in the 3D space was proposed as a new KGE model, Rotate3D, by leveraging its non-commutative property. Inspired by CompoundE and Rotate3D, we leverage 3D compound geometric transformations, including translation, rotation, scaling, reflection, and shear and propose a family of KGE models, named CompoundE3D, in this work. CompoundE3D allows multiple design variants to match rich underlying characteristics of a KG. Since each variant has its own advantages on a subset of relations, an ensemble of multiple variants can yield superior performance. The effectiveness and flexibility of CompoundE3D are experimentally verified on four popular link prediction datasets.

Naturally controllable human-scene interaction (HSI) generation has an important role in various fields, such as VR/AR content creation and human-centered AI. However, existing methods are unnatural and unintuitive in their controllability, which heavily limits their application in practice. Therefore, we focus on a challenging task of naturally and controllably generating realistic and diverse HSIs from textual descriptions. From human cognition, the ideal generative model should correctly reason about spatial relationships and interactive actions. To that end, we propose Narrator, a novel relationship reasoning-based generative approach using a conditional variation autoencoder for naturally controllable generation given a 3D scene and a textual description. Also, we model global and local spatial relationships in a 3D scene and a textual description respectively based on the scene graph, and introduce a partlevel action mechanism to represent interactions as atomic body part states. In particular, benefiting from our relationship reasoning, we further propose a simple yet effective multi-human generation strategy, which is the first exploration for controllable multi-human scene interaction generation. Our extensive experiments and perceptual studies show that Narrator can controllably generate diverse interactions and significantly outperform existing works. The code and dataset will be available for research purposes.

Networks of atom-centered coordination octahedra commonly occur in inorganic and hybrid solid-state materials. Characterizing their spatial arrangements and characteristics is crucial for relating structures to properties for many materials families. The traditional method using case-by-case inspection becomes prohibitive for discovering trends and similarities in large datasets. Here, we operationalize chemical intuition to automate the geometric parsing, quantification, and classification of coordination octahedral networks. We find axis-resolved tilting trends in ABO_{3} perovskite polymorphs, which assist in detecting oxidation state changes. Moreover, we develop a scale-invariant encoding scheme to represent these networks, which, combined with human-assisted unsupervised machine learning, allows us to taxonomize the inorganic framework polytypes in hybrid iodoplumbates (A_xPb_yI_z). Consequently, we uncover a violation of Pauling's third rule and the design principles underpinning their topological diversity. Our results offer a glimpse into the vast design space of atomic octahedral networks and inform high-throughput, targeted screening of specific structure types.

The recent success of large foundation models in artificial intelligence has prompted the emergence of chemical pre-trained models. Despite the growing interest in large molecular pre-trained models that provide informative representations for downstream tasks, attempts for multimodal pre-training approaches on the molecule domain were limited. To address this, we present a novel multimodal molecular pre-trained model that incorporates the modalities of structure and biochemical properties, drawing inspiration from recent advances in multimodal learning techniques. Our proposed model pipeline of data handling and training objectives aligns the structure/property features in a common embedding space, which enables the model to regard bidirectional information between the molecules' structure and properties. These contributions emerge synergistic knowledge, allowing us to tackle both multimodal and unimodal downstream tasks through a single model. Through extensive experiments, we demonstrate that our model shows remarkable capabilities in solving various meaningful chemical challenges, including conditional molecule generation, property prediction, molecule classification, and reaction prediction.

Foundation multi-modal models are often designed by stitching of multiple existing pretrained uni-modal models: for example, an image classifier with an text model. This stitching process is performed by training a connector module that aims to align the representation spaces of these uni-modal models towards a multi-modal objective. However, given the complexity of training such connectors on large scale web-based datasets coupled with the ever-increasing number of available pretrained uni-modal models, the task of uni-modal models selection and subsequent connector module training becomes computationally demanding. To address this under-studied critical problem, we propose Hypernetwork Model Alignment (Hyma), a novel all-in-one solution for optimal uni-modal model selection and connector training by leveraging hypernetworks. Specifically, our framework utilizes the parameter prediction capability of a hypernetwork to obtain jointly trained connector modules for N times M combinations of uni-modal models. In our experiments, Hyma reduces the cost of searching for the best performing uni-modal model pair by 10times, while matching the ranking and trained connector performance obtained via grid search across a suite of diverse multi-modal benchmarks.

Processing information on 3D objects requires methods stable to rigid-body transformations, in particular rotations, of the input data. In image processing tasks, convolutional neural networks achieve this property using rotation-equivariant operations. However, contrary to images, graphs generally have irregular topology. This makes it challenging to define a rotation-equivariant convolution operation on these structures. In this work, we propose Spherical Graph Convolutional Network (S-GCN) that processes 3D models of proteins represented as molecular graphs. In a protein molecule, individual amino acids have common topological elements. This allows us to unambiguously associate each amino acid with a local coordinate system and construct rotation-equivariant spherical filters that operate on angular information between graph nodes. Within the framework of the protein model quality assessment problem, we demonstrate that the proposed spherical convolution method significantly improves the quality of model assessment compared to the standard message-passing approach. It is also comparable to state-of-the-art methods, as we demonstrate on Critical Assessment of Structure Prediction (CASP) benchmarks. The proposed technique operates only on geometric features of protein 3D models. This makes it universal and applicable to any other geometric-learning task where the graph structure allows constructing local coordinate systems.

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work, we propose a Multi-Level Fusion Graph Neural Network (MLFGNN) that integrates Graph Attention Networks and a novel Graph Transformer to jointly model local and global dependencies. In addition, we incorporate molecular fingerprints as a complementary modality and introduce a mechanism of interaction between attention to adaptively fuse information across representations. Extensive experiments on multiple benchmark datasets demonstrate that MLFGNN consistently outperforms state-of-the-art methods in both classification and regression tasks. Interpretability analysis further reveals that the model effectively captures task-relevant chemical patterns, supporting the usefulness of multi-level and multi-modal fusion in molecular representation learning.

Although multi-modal learning has advanced point cloud completion, the theoretical mechanisms remain unclear. Recent works attribute success to the connection between modalities, yet we identify that standard hard projection severs this connection: projecting a sparse point cloud onto the image plane yields an extremely sparse support, which hinders visual prior propagation, a failure mode we term Cross-Modal Entropy Collapse. To address this practical limitation, we propose SplAttN, which replaces hard projection with Differentiable Gaussian Splatting to produce a dense, continuous image-plane representation. By reformulating projection as continuous density estimation, SplAttN avoids collapsed sparse support, facilitates gradient flow, and improves cross-modal connection learnability. Extensive experiments show that SplAttN achieves state-of-the-art performance on PCN and ShapeNet-55/34. Crucially, we utilize the real-world KITTI benchmark as a stress test for multi-modal reliance. Counter-factual evaluation reveals that while baselines degenerate into unimodal template retrievers insensitive to visual removal, SplAttN maintains a robust dependency on visual cues, validating that our method establishes an effective cross-modal connection. Code is available at https://github.com/zay002/SplAttN.

We are witnessing rapid progress in automatically generating and manipulating 3D assets due to the availability of pretrained text-image diffusion models. However, time-consuming optimization procedures are required for synthesizing each sample, hindering their potential for democratizing 3D content creation. Conversely, 3D diffusion models now train on million-scale 3D datasets, yielding high-quality text-conditional 3D samples within seconds. In this work, we present Spice-E - a neural network that adds structural guidance to 3D diffusion models, extending their usage beyond text-conditional generation. At its core, our framework introduces a cross-entity attention mechanism that allows for multiple entities (in particular, paired input and guidance 3D shapes) to interact via their internal representations within the denoising network. We utilize this mechanism for learning task-specific structural priors in 3D diffusion models from auxiliary guidance shapes. We show that our approach supports a variety of applications, including 3D stylization, semantic shape editing and text-conditional abstraction-to-3D, which transforms primitive-based abstractions into highly-expressive shapes. Extensive experiments demonstrate that Spice-E achieves SOTA performance over these tasks while often being considerably faster than alternative methods. Importantly, this is accomplished without tailoring our approach for any specific task.

We present a new generalizable NeRF method that is able to directly generalize to new unseen scenarios and perform novel view synthesis with as few as two source views. The key to our approach lies in the explicitly modeled correspondence matching information, so as to provide the geometry prior to the prediction of NeRF color and density for volume rendering. The explicit correspondence matching is quantified with the cosine similarity between image features sampled at the 2D projections of a 3D point on different views, which is able to provide reliable cues about the surface geometry. Unlike previous methods where image features are extracted independently for each view, we consider modeling the cross-view interactions via Transformer cross-attention, which greatly improves the feature matching quality. Our method achieves state-of-the-art results on different evaluation settings, with the experiments showing a strong correlation between our learned cosine feature similarity and volume density, demonstrating the effectiveness and superiority of our proposed method. Code is at https://github.com/donydchen/matchnerf

Cross-Video Reasoning (CVR) presents a significant challenge in video understanding, which requires simultaneous understanding of multiple videos to aggregate and compare information across groups of videos. Most existing video understanding benchmarks focus on single-video analysis, failing to assess the ability of multimodal large language models (MLLMs) to simultaneously reason over various videos. Recent benchmarks evaluate MLLMs' capabilities on multi-view videos that capture different perspectives of the same scene. However, their limited tasks hinder a thorough assessment of MLLMs in diverse real-world CVR scenarios. To this end, we introduce CrossVid, the first benchmark designed to comprehensively evaluate MLLMs' spatial-temporal reasoning ability in cross-video contexts. Firstly, CrossVid encompasses a wide spectrum of hierarchical tasks, comprising four high-level dimensions and ten specific tasks, thereby closely reflecting the complex and varied nature of real-world video understanding. Secondly, CrossVid provides 5,331 videos, along with 9,015 challenging question-answering pairs, spanning single-choice, multiple-choice, and open-ended question formats. Through extensive experiments on various open-source and closed-source MLLMs, we observe that Gemini-2.5-Pro performs best on CrossVid, achieving an average accuracy of 50.4%. Notably, our in-depth case study demonstrates that most current MLLMs struggle with CVR tasks, primarily due to their inability to integrate or compare evidence distributed across multiple videos for reasoning. These insights highlight the potential of CrossVid to guide future advancements in enhancing MLLMs' CVR capabilities.

We develop a tractable identification approach for strategic network formation models with both strategic link interdependence and individual unobserved heterogeneity (fixed effects). The key challenge is that endogenous network statistics (e.g. number of common friends) enter the link formation equation, while the mapping from model primitives to equilibrium network structure is generally intractable. Our approach sidesteps this difficulty using a ``bounding-by-c'' technique that treats endogenous covariates as random variables and exploits monotonicity restrictions to obtain identifying information. A central contribution is to develop a spectrum of fixed-effects handling strategies based on subnetwork configurations: tetrad-based restrictions that difference out all individual fixed effects, triad-based and weighted restrictions that combine ``difference-out'' and ``integrate-out'' steps by differencing out some fixed effects and profiling over the remainder conditional on observed characteristics, and general weighted cycle-based restrictions that unify these cases. We also provide point identification results. Preliminary simulations show that the approach can deliver informative bounds on the structural parameters.

Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical literature poses a significant challenge for automating this task. In this paper, we propose MolScribe, a novel image-to-graph generation model that explicitly predicts atoms and bonds, along with their geometric layouts, to construct the molecular structure. Our model flexibly incorporates symbolic chemistry constraints to recognize chirality and expand abbreviated structures. We further develop data augmentation strategies to enhance the model robustness against domain shifts. In experiments on both synthetic and realistic molecular images, MolScribe significantly outperforms previous models, achieving 76-93% accuracy on public benchmarks. Chemists can also easily verify MolScribe's prediction, informed by its confidence estimation and atom-level alignment with the input image. MolScribe is publicly available through Python and web interfaces: https://github.com/thomas0809/MolScribe.

Line segments are powerful features complementary to points. They offer structural cues, robust to drastic viewpoint and illumination changes, and can be present even in texture-less areas. However, describing and matching them is more challenging compared to points due to partial occlusions, lack of texture, or repetitiveness. This paper introduces a new matching paradigm, where points, lines, and their descriptors are unified into a single wireframe structure. We propose GlueStick, a deep matching Graph Neural Network (GNN) that takes two wireframes from different images and leverages the connectivity information between nodes to better glue them together. In addition to the increased efficiency brought by the joint matching, we also demonstrate a large boost of performance when leveraging the complementary nature of these two features in a single architecture. We show that our matching strategy outperforms the state-of-the-art approaches independently matching line segments and points for a wide variety of datasets and tasks. The code is available at https://github.com/cvg/GlueStick.

A widely used strategy to discover and understand language model mechanisms is circuit analysis. A circuit is a minimal subgraph of a model's computation graph that executes a specific task. We identify a gap in existing circuit discovery methods: they assume circuits are position-invariant, treating model components as equally relevant across input positions. This limits their ability to capture cross-positional interactions or mechanisms that vary across positions. To address this gap, we propose two improvements to incorporate positionality into circuits, even on tasks containing variable-length examples. First, we extend edge attribution patching, a gradient-based method for circuit discovery, to differentiate between token positions. Second, we introduce the concept of a dataset schema, which defines token spans with similar semantics across examples, enabling position-aware circuit discovery in datasets with variable length examples. We additionally develop an automated pipeline for schema generation and application using large language models. Our approach enables fully automated discovery of position-sensitive circuits, yielding better trade-offs between circuit size and faithfulness compared to prior work.

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to optimize laboratory operations and fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose a multi-domain, multi-task language model to solve a wide range of tasks in both the chemical and natural language domains. By leveraging multi-task learning, our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in physical sciences by superseding problem-specific fine-tuning and enhancing human-model interactions.

In this paper we investigate learning visual models for the steps of ordinary tasks using weak supervision via instructional narrations and an ordered list of steps instead of strong supervision via temporal annotations. At the heart of our approach is the observation that weakly supervised learning may be easier if a model shares components while learning different steps: `pour egg' should be trained jointly with other tasks involving `pour' and `egg'. We formalize this in a component model for recognizing steps and a weakly supervised learning framework that can learn this model under temporal constraints from narration and the list of steps. Past data does not permit systematic studying of sharing and so we also gather a new dataset, CrossTask, aimed at assessing cross-task sharing. Our experiments demonstrate that sharing across tasks improves performance, especially when done at the component level and that our component model can parse previously unseen tasks by virtue of its compositionality.

With the increasing prevalence of graph-structured data, multi-view graph clustering has been widely used in various downstream applications. Existing approaches primarily rely on a unified message passing mechanism, which significantly enhances clustering performance. Nevertheless, this mechanism limits its applicability to heterophilous situations, as it is fundamentally predicated on the assumption of homophily, i.e., the connected nodes often belong to the same class. In reality, this assumption does not always hold; a moderately or even mildly homophilous graph is more common than a fully homophilous one due to inevitable heterophilous information in the graph. To address this issue, in this paper, we propose a novel SiMilarity-enhanced Homophily for Multi-view Heterophilous Graph Clustering (SMHGC) approach. By analyzing the relationship between similarity and graph homophily, we propose to enhance the homophily by introducing three similarity terms, i.e., neighbor pattern similarity, node feature similarity, and multi-view global similarity, in a label-free manner. Then, a consensus-based inter- and intra-view fusion paradigm is proposed to fuse the improved homophilous graph from different views and utilize them for clustering. The state-of-the-art experimental results on both multi-view heterophilous and homophilous datasets collectively demonstrate the strong capacity of similarity for unsupervised multi-view heterophilous graph learning. Additionally, the consistent performance across semi-synthetic datasets with varying levels of homophily serves as further evidence of SMHGC's resilience to heterophily.

Graph Neural Networks (GNNs) are the dominant architecture for molecular machine learning, particularly for molecular property prediction and machine learning interatomic potentials (MLIPs). GNNs perform message passing on predefined graphs often induced by a fixed radius cutoff or k-nearest neighbor scheme. While this design aligns with the locality present in many molecular tasks, a hard-coded graph can limit expressivity due to the fixed receptive field and slows down inference with sparse graph operations. In this work, we investigate whether pure, unmodified Transformers trained directly on Cartesian coordinatesx2013without predefined graphs or physical priorsx2013can approximate molecular energies and forces. As a starting point for our analysis, we demonstrate how to train a Transformer to competitive energy and force mean absolute errors under a matched training compute budget, relative to a state-of-the-art equivariant GNN on the OMol25 dataset. We discover that the Transformer learns physically consistent patternsx2013such as attention weights that decay inversely with interatomic distancex2013and flexibly adapts them across different molecular environments due to the absence of hard-coded biases. The use of a standard Transformer also unlocks predictable improvements with respect to scaling training resources, consistent with empirical scaling laws observed in other domains. Our results demonstrate that many favorable properties of GNNs can emerge adaptively in Transformers, challenging the necessity of hard-coded graph inductive biases and pointing toward standardized, scalable architectures for molecular modeling.

With the rapid advances in high-throughput sequencing technologies, the focus of survival analysis has shifted from examining clinical indicators to incorporating genomic profiles with pathological images. However, existing methods either directly adopt a straightforward fusion of pathological features and genomic profiles for survival prediction, or take genomic profiles as guidance to integrate the features of pathological images. The former would overlook intrinsic cross-modal correlations. The latter would discard pathological information irrelevant to gene expression. To address these issues, we present a Cross-Modal Translation and Alignment (CMTA) framework to explore the intrinsic cross-modal correlations and transfer potential complementary information. Specifically, we construct two parallel encoder-decoder structures for multi-modal data to integrate intra-modal information and generate cross-modal representation. Taking the generated cross-modal representation to enhance and recalibrate intra-modal representation can significantly improve its discrimination for comprehensive survival analysis. To explore the intrinsic crossmodal correlations, we further design a cross-modal attention module as the information bridge between different modalities to perform cross-modal interactions and transfer complementary information. Our extensive experiments on five public TCGA datasets demonstrate that our proposed framework outperforms the state-of-the-art methods.

Vision-Language Pretraining (VLP) has achieved remarkable success across various downstream tasks, but such gains are largely driven by scaling up on training data. Yet, literature methods treat image-text pairs as isolated training examples; this neglects the rich relational structure naturally present in many domains, such as e-commerce product co-purchase graphs and social recommendation networks. Inspired by neuroscientific evidence that human encodes knowledge as relationship cognitive maps, we introduce Structure-aware Language-Image Pretraining (SLIP). SLIP integrates a structural contrastive loss to align modalities while also modeling relationships between neighboring entities in a structured graph. To support this paradigm, we construct a large-scale Amazon Product Co-purchase Multimodal Graph Dataset, enabling structured cross-modality supervision at scale. Experiment results show that SLIP consistently outperforms CLIP on cross-modal retrieval and classification tasks in both zero-shot and few-shot settings, showing the value of relational supervision for cross-modal alignment.

Time-series forecasting is one of the most active research topics in artificial intelligence. Applications in real-world time series should consider two factors for achieving reliable predictions: modeling dynamic dependencies among multiple variables and adjusting the model's intrinsic hyperparameters. A still open gap in that literature is that statistical and ensemble learning approaches systematically present lower predictive performance than deep learning methods. They generally disregard the data sequence aspect entangled with multivariate data represented in more than one time series. Conversely, this work presents a novel neural network architecture for time-series forecasting that combines the power of graph evolution with deep recurrent learning on distinct data distributions; we named our method Recurrent Graph Evolution Neural Network (ReGENN). The idea is to infer multiple multivariate relationships between co-occurring time-series by assuming that the temporal data depends not only on inner variables and intra-temporal relationships (i.e., observations from itself) but also on outer variables and inter-temporal relationships (i.e., observations from other-selves). An extensive set of experiments was conducted comparing ReGENN with dozens of ensemble methods and classical statistical ones, showing sound improvement of up to 64.87% over the competing algorithms. Furthermore, we present an analysis of the intermediate weights arising from ReGENN, showing that by looking at inter and intra-temporal relationships simultaneously, time-series forecasting is majorly improved if paying attention to how multiple multivariate data synchronously evolve.

The integration of molecule and language has garnered increasing attention in molecular science. Recent advancements in Language Models (LMs) have demonstrated potential for the comprehensive modeling of molecule and language. However, existing works exhibit notable limitations. Most existing works overlook the modeling of 3D information, which is crucial for understanding molecular structures and also functions. While some attempts have been made to leverage external structure encoding modules to inject the 3D molecular information into LMs, there exist obvious difficulties that hinder the integration of molecular structure and language text, such as modality alignment and separate tuning. To bridge this gap, we propose 3D-MolT5, a unified framework designed to model both 1D molecular sequence and 3D molecular structure. The key innovation lies in our methodology for mapping fine-grained 3D substructure representations (based on 3D molecular fingerprints) to a specialized 3D token vocabulary for 3D-MolT5. This 3D structure token vocabulary enables the seamless combination of 1D sequence and 3D structure representations in a tokenized format, allowing 3D-MolT5 to encode molecular sequence (SELFIES), molecular structure, and text sequences within a unified architecture. Alongside, we further introduce 1D and 3D joint pre-training to enhance the model's comprehension of these diverse modalities in a joint representation space and better generalize to various tasks for our foundation model. Through instruction tuning on multiple downstream datasets, our proposed 3D-MolT5 shows superior performance than existing methods in molecular property prediction, molecule captioning, and text-based molecule generation tasks. Our code will be available on GitHub soon.

Wheat varieties show a large diversity of traits and phenotypes. Linking them to genetic variability is essential for shorter and more efficient wheat breeding programs. Newly desirable wheat variety traits include disease resistance to reduce pesticide use, adaptation to climate change, resistance to heat and drought stresses, or low gluten content of grains. Wheat breeding experiments are documented by a large body of scientific literature and observational data obtained in-field and under controlled conditions. The cross-referencing of complementary information from the literature and observational data is essential to the study of the genotype-phenotype relationship and to the improvement of wheat selection. The scientific literature on genetic marker-assisted selection describes much information about the genotype-phenotype relationship. However, the variety of expressions used to refer to traits and phenotype values in scientific articles is a hinder to finding information and cross-referencing it. When trained adequately by annotated examples, recent text mining methods perform highly in named entity recognition and linking in the scientific domain. While several corpora contain annotations of human and animal phenotypes, currently, no corpus is available for training and evaluating named entity recognition and entity-linking methods in plant phenotype literature. The Triticum aestivum trait Corpus is a new gold standard for traits and phenotypes of wheat. It consists of 540 PubMed references fully annotated for trait, phenotype, and species named entities using the Wheat Trait and Phenotype Ontology and the species taxonomy of the National Center for Biotechnology Information. A study of the performance of tools trained on the Triticum aestivum trait Corpus shows that the corpus is suitable for the training and evaluation of named entity recognition and linking.

Transaction data from digital payment systems can be used to study economic processes at such a detail that was not possible previously. Here, we analyse the data from Sarafu token network, a community inclusion currency in Kenya. During the COVID-19 emergency, the Sarafu was disbursed as part of a humanitarian aid project. In this work, the transactions are analysed using network science. A topological categorisation is defined to identify cyclic and acyclic components. Furthermore, temporal aspects of circulation taking place within these components are considered. The significant presence of different types of strongly connected components as compared to randomized null models shows the importance of cycles in this economic network. Especially, indicating their key role in currency recirculation. In some acyclic components, the most significant triad suggests the presence of a group of users collecting currency from accounts active only once, hinting at a misuse of the system. In some other acyclic components, small isolated groups of users were active only once, suggesting the presence of users only interested in trying out the system. The methods used in this paper can answer specific questions related to user activities, currency design, and assessment of monetary interventions. Our methodology provides a general quantitative tool for analysing the behaviour of users in a currency network.

Coopetition refers to simultaneous cooperation and competition among actors wherein actors 'cooperate to grow the pie and compete to split it up.' Modern socio-technical systems are characterized by strategic coopetition wherein actors concomitantly cooperate to create value and compete to capture it. While conceptual modeling languages such as i* provide rich qualitative representations of strategic dependencies, they lack mechanisms for quantitative analysis of dynamic trade-offs. Conversely, classical game theory offers mathematical rigor but strips away contextual richness. This report bridges this gap by developing computational foundations that formalize two critical dimensions of coopetition: interdependence and complementarity. We ground interdependence in i* structural dependency analysis, translating depender-dependee-dependum relationships into quantitative interdependence coefficients via a structured translation framework. We formalize complementarity following Brandenburger and Nalebuff's Added Value concept, modeling synergistic value creation with validated parameterization. We integrate structural dependencies with bargaining power in value appropriation and introduce a game-theoretic formulation where Nash Equilibrium incorporates structural interdependence. Validation combines over 22,000 experimental trials across power and logarithmic specifications with the Samsung-Sony S-LCD joint venture (2004-2011). Under strict historical alignment scoring, logarithmic specifications achieve 58/60 compared to power functions (46/60), producing realistic 41% cooperation increases aligning with documented S-LCD patterns while power functions produce 166% increases exceeding realistic bounds. Statistical significance confirmed at p < 0.001, Cohen's d > 9.

Genome-wide association study (GWAS) tests single nucleotide polymorphism (SNP) markers across the genome to localize the underlying causal variant of a trait. Because causal variants are seldom observed directly, a surrogate model based on genotyped markers are widely considered. Although many methods estimating the parameters of the surrogate model have been proposed, the connection between the surrogate model and the true causal model is yet investigated. In this work, we establish the connection between the surrogate model and the true causal model. The connection shows that population structure is accounted in GWAS by modelling the variant of interest and not the trait. Such observation explains how environmental confounding can be partially corrected using genetic covariates and why the previously claimed connection between PC correction and linear mixed models is incorrect.

Networks provide a powerful formalism for modeling complex systems by using a model of pairwise interactions. But much of the structure within these systems involves interactions that take place among more than two nodes at once; for example, communication within a group rather than person-to person, collaboration among a team rather than a pair of coauthors, or biological interaction between a set of molecules rather than just two. Such higher-order interactions are ubiquitous, but their empirical study has received limited attention, and little is known about possible organizational principles of such structures. Here we study the temporal evolution of 19 datasets with explicit accounting for higher-order interactions. We show that there is a rich variety of structure in our datasets but datasets from the same system types have consistent patterns of higher-order structure. Furthermore, we find that tie strength and edge density are competing positive indicators of higher-order organization, and these trends are consistent across interactions involving differing numbers of nodes. To systematically further the study of theories for such higher-order structures, we propose higher-order link prediction as a benchmark problem to assess models and algorithms that predict higher-order structure. We find a fundamental differences from traditional pairwise link prediction, with a greater role for local rather than long-range information in predicting the appearance of new interactions.

In this work, we introduce Wonder3D, a novel method for efficiently generating high-fidelity textured meshes from single-view images.Recent methods based on Score Distillation Sampling (SDS) have shown the potential to recover 3D geometry from 2D diffusion priors, but they typically suffer from time-consuming per-shape optimization and inconsistent geometry. In contrast, certain works directly produce 3D information via fast network inferences, but their results are often of low quality and lack geometric details. To holistically improve the quality, consistency, and efficiency of image-to-3D tasks, we propose a cross-domain diffusion model that generates multi-view normal maps and the corresponding color images. To ensure consistency, we employ a multi-view cross-domain attention mechanism that facilitates information exchange across views and modalities. Lastly, we introduce a geometry-aware normal fusion algorithm that extracts high-quality surfaces from the multi-view 2D representations. Our extensive evaluations demonstrate that our method achieves high-quality reconstruction results, robust generalization, and reasonably good efficiency compared to prior works.

Molecular knowledge resides within three different modalities of information sources: molecular structures, biomedical documents, and knowledge bases. Effective incorporation of molecular knowledge from these modalities holds paramount significance in facilitating biomedical research. However, existing multimodal molecular foundation models exhibit limitations in capturing intricate connections between molecular structures and texts, and more importantly, none of them attempt to leverage a wealth of molecular expertise derived from knowledge graphs. In this study, we introduce MolFM, a multimodal molecular foundation model designed to facilitate joint representation learning from molecular structures, biomedical texts, and knowledge graphs. We propose cross-modal attention between atoms of molecular structures, neighbors of molecule entities and semantically related texts to facilitate cross-modal comprehension. We provide theoretical analysis that our cross-modal pre-training captures local and global molecular knowledge by minimizing the distance in the feature space between different modalities of the same molecule, as well as molecules sharing similar structures or functions. MolFM achieves state-of-the-art performance on various downstream tasks. On cross-modal retrieval, MolFM outperforms existing models with 12.13% and 5.04% absolute gains under the zero-shot and fine-tuning settings, respectively. Furthermore, qualitative analysis showcases MolFM's implicit ability to provide grounding from molecular substructures and knowledge graphs. Code and models are available on https://github.com/BioFM/OpenBioMed.

Spatial relationships between objects represent key scene information for humans to understand and interact with the world. To study the capability of current computer vision systems to recognize physically grounded spatial relations, we start by proposing precise relation definitions that permit consistently annotating a benchmark dataset. Despite the apparent simplicity of this task relative to others in the recognition literature, we observe that existing approaches perform poorly on this benchmark. We propose new approaches exploiting the long-range attention capabilities of transformers for this task, and evaluating key design principles. We identify a simple "RelatiViT" architecture and demonstrate that it outperforms all current approaches. To our knowledge, this is the first method to convincingly outperform naive baselines on spatial relation prediction in in-the-wild settings. The code and datasets are available in https://sites.google.com/view/spatial-relation.

Cross-domain alignment between two sets of entities (e.g., objects in an image, words in a sentence) is fundamental to both computer vision and natural language processing. Existing methods mainly focus on designing advanced attention mechanisms to simulate soft alignment, with no training signals to explicitly encourage alignment. The learned attention matrices are also dense and lacks interpretability. We propose Graph Optimal Transport (GOT), a principled framework that germinates from recent advances in Optimal Transport (OT). In GOT, cross-domain alignment is formulated as a graph matching problem, by representing entities into a dynamically-constructed graph. Two types of OT distances are considered: (i) Wasserstein distance (WD) for node (entity) matching; and (ii) Gromov-Wasserstein distance (GWD) for edge (structure) matching. Both WD and GWD can be incorporated into existing neural network models, effectively acting as a drop-in regularizer. The inferred transport plan also yields sparse and self-normalized alignment, enhancing the interpretability of the learned model. Experiments show consistent outperformance of GOT over baselines across a wide range of tasks, including image-text retrieval, visual question answering, image captioning, machine translation, and text summarization.

Heterophilic Graph Neural Networks (HGNNs) have shown promising results for semi-supervised learning tasks on graphs. Notably, most real-world heterophilic graphs are composed of a mixture of nodes with different neighbor patterns, exhibiting local node-level homophilic and heterophilic structures. However, existing works are only devoted to designing better HGNN backbones or architectures for node classification tasks on heterophilic and homophilic graph benchmarks simultaneously, and their analyses of HGNN performance with respect to nodes are only based on the determined data distribution without exploring the effect caused by this structural difference between training and testing nodes. How to learn invariant node representations on heterophilic graphs to handle this structure difference or distribution shifts remains unexplored. In this paper, we first discuss the limitations of previous graph-based invariant learning methods from the perspective of data augmentation. Then, we propose HEI, a framework capable of generating invariant node representations through incorporating heterophily information to infer latent environments without augmentation, which are then used for invariant prediction, under heterophilic graph structure distribution shifts. We theoretically show that our proposed method can achieve guaranteed performance under heterophilic graph structure distribution shifts. Extensive experiments on various benchmarks and backbones can also demonstrate the effectiveness of our method compared with existing state-of-the-art baselines.

Scene Graph Generation(SGG) is a scene understanding task that aims at identifying object entities and reasoning their relationships within a given image. In contrast to prevailing two-stage methods based on a large object detector (e.g., Faster R-CNN), one-stage methods integrate a fixed-size set of learnable queries to jointly reason relational triplets <subject, predicate, object>. This paradigm demonstrates robust performance with significantly reduced parameters and computational overhead. However, the challenge in one-stage methods stems from the issue of weak entanglement, wherein entities involved in relationships require both coupled features shared within triplets and decoupled visual features. Previous methods either adopt a single decoder for coupled triplet feature modeling or multiple decoders for separate visual feature extraction but fail to consider both. In this paper, we introduce UniQ, a Unified decoder with task-specific Queries architecture, where task-specific queries generate decoupled visual features for subjects, objects, and predicates respectively, and unified decoder enables coupled feature modeling within relational triplets. Experimental results on the Visual Genome dataset demonstrate that UniQ has superior performance to both one-stage and two-stage methods.

Methods for designing organic materials with desired properties have high potential impact across fields such as medicine, renewable energy, petrochemical engineering, and agriculture. However, using generative modeling to design substances with desired properties is difficult because candidate compounds must satisfy multiple constraints, including synthetic accessibility and other metrics that are intuitive to domain experts but challenging to quantify. We propose C5T5, a novel self-supervised pretraining method that enables transformers to make zero-shot select-and-replace edits, altering organic substances towards desired property values. C5T5 operates on IUPAC names -- a standardized molecular representation that intuitively encodes rich structural information for organic chemists but that has been largely ignored by the ML community. Our technique requires no edited molecule pairs to train and only a rough estimate of molecular properties, and it has the potential to model long-range dependencies and symmetric molecular structures more easily than graph-based methods. C5T5 also provides a powerful interface to domain experts: it grants users fine-grained control over the generative process by selecting and replacing IUPAC name fragments, which enables experts to leverage their intuitions about structure-activity relationships. We demonstrate C5T5's effectiveness on four physical properties relevant for drug discovery, showing that it learns successful and chemically intuitive strategies for altering molecules towards desired property values.

Causal discovery with latent confounders is an important but challenging task in many scientific areas. Despite the success of some overcomplete independent component analysis (OICA) based methods in certain domains, they are computationally expensive and can easily get stuck into local optima. We notice that interestingly, by making use of higher-order cumulants, there exists a closed-form solution to OICA in specific cases, e.g., when the mixing procedure follows the One-Latent-Component structure. In light of the power of the closed-form solution to OICA corresponding to the One-Latent-Component structure, we formulate a way to estimate the mixing matrix using the higher-order cumulants, and further propose the testable One-Latent-Component condition to identify the latent variables and determine causal orders. By iteratively removing the share identified latent components, we successfully extend the results on the One-Latent-Component structure to the Multi-Latent-Component structure and finally provide a practical and asymptotically correct algorithm to learn the causal structure with latent variables. Experimental results illustrate the asymptotic correctness and effectiveness of the proposed method.

Hypergraphs offer a powerful framework for modeling higher-order interactions that traditional pairwise graphs cannot fully capture. However, practical constraints often lead to their simplification into projected graphs, resulting in substantial information loss and ambiguity in representing higher-order relationships. In this work, we propose MARIOH, a supervised approach for reconstructing the original hypergraph from its projected graph by leveraging edge multiplicity. To overcome the difficulties posed by the large search space, MARIOH integrates several key ideas: (a) identifying provable size-2 hyperedges, which reduces the candidate search space, (b) predicting the likelihood of candidates being hyperedges by utilizing both structural and multiplicity-related features, and (c) not only targeting promising hyperedge candidates but also examining less confident ones to explore alternative possibilities. Together, these ideas enable MARIOH to efficiently and effectively explore the search space. In our experiments using 10 real-world datasets, MARIOH achieves up to 74.51% higher reconstruction accuracy compared to state-of-the-art methods.

Large-scale diffusion models have achieved state-of-the-art results on text-to-image synthesis (T2I) tasks. Despite their ability to generate high-quality yet creative images, we observe that attribution-binding and compositional capabilities are still considered major challenging issues, especially when involving multiple objects. In this work, we improve the compositional skills of T2I models, specifically more accurate attribute binding and better image compositions. To do this, we incorporate linguistic structures with the diffusion guidance process based on the controllable properties of manipulating cross-attention layers in diffusion-based T2I models. We observe that keys and values in cross-attention layers have strong semantic meanings associated with object layouts and content. Therefore, we can better preserve the compositional semantics in the generated image by manipulating the cross-attention representations based on linguistic insights. Built upon Stable Diffusion, a SOTA T2I model, our structured cross-attention design is efficient that requires no additional training samples. We achieve better compositional skills in qualitative and quantitative results, leading to a 5-8% advantage in head-to-head user comparison studies. Lastly, we conduct an in-depth analysis to reveal potential causes of incorrect image compositions and justify the properties of cross-attention layers in the generation process.

Recent advances in vision language models (VLM) have been driven by contrastive models such as CLIP, which learn to associate visual information with their corresponding text descriptions. However, these models have limitations in understanding complex compositional scenes involving multiple objects and their spatial relationships. To address these challenges, we propose a novel approach that diverges from commonly used strategies, which rely on the design of hard-negative augmentations. Instead, our work focuses on integrating inductive biases into pre-trained CLIP-like models to improve their compositional understanding without using any additional hard-negatives. To that end, we introduce a binding module that connects a scene graph, derived from a text description, with a slot-structured image representation, facilitating a structured similarity assessment between the two modalities. We also leverage relationships as text-conditioned visual constraints, thereby capturing the intricate interactions between objects and their contextual relationships more effectively. Our resulting model not only enhances the performance of CLIP-based models in multi-object compositional understanding but also paves the way towards more accurate and sample-efficient image-text matching of complex scenes.

Imagine Mr. Bean stepping into Tom and Jerry--can we generate videos where characters interact naturally across different worlds? We study inter-character interaction in text-to-video generation, where the key challenge is to preserve each character's identity and behaviors while enabling coherent cross-context interaction. This is difficult because characters may never have coexisted and because mixing styles often causes style delusion, where realistic characters appear cartoonish or vice versa. We introduce a framework that tackles these issues with Cross-Character Embedding (CCE), which learns identity and behavioral logic across multimodal sources, and Cross-Character Augmentation (CCA), which enriches training with synthetic co-existence and mixed-style data. Together, these techniques allow natural interactions between previously uncoexistent characters without losing stylistic fidelity. Experiments on a curated benchmark of cartoons and live-action series with 10 characters show clear improvements in identity preservation, interaction quality, and robustness to style delusion, enabling new forms of generative storytelling.Additional results and videos are available on our project page: https://tingtingliao.github.io/mimix/.

Building generalist models has recently demonstrated remarkable capabilities in diverse scientific domains. Within the realm of molecular learning, several studies have explored unifying diverse tasks across diverse domains. However, negative conflicts and interference between molecules and knowledge from different domain may have a worse impact in threefold. First, conflicting molecular representations can lead to optimization difficulties for the models. Second, mixing and scaling up training data across diverse tasks is inherently challenging. Third, the computational cost of refined pretraining is prohibitively high. To address these limitations, this paper presents Omni-Mol, a scalable and unified LLM-based framework for direct instruction tuning. Omni-Mol builds on three key components to tackles conflicts: (1) a unified encoding mechanism for any task input; (2) an active-learning-driven data selection strategy that significantly reduces dataset size; (3) a novel design of the adaptive gradient stabilization module and anchor-and-reconcile MoE framework that ensures stable convergence. Experimentally, Omni-Mol achieves state-of-the-art performance across 15 molecular tasks, demonstrates the presence of scaling laws in the molecular domain, and is supported by extensive ablation studies and analyses validating the effectiveness of its design. The code and weights of the powerful AI-driven chemistry generalist are open-sourced at: https://anonymous.4open.science/r/Omni-Mol-8EDB.

Controllable 3D scene generation has extensive applications in virtual reality and interior design, where the generated scenes should exhibit high levels of realism and controllability in terms of geometry. Scene graphs provide a suitable data representation that facilitates these applications. However, current graph-based methods for scene generation are constrained to text-based inputs and exhibit insufficient adaptability to flexible user inputs, hindering the ability to precisely control object geometry. To address this issue, we propose MMGDreamer, a dual-branch diffusion model for scene generation that incorporates a novel Mixed-Modality Graph, visual enhancement module, and relation predictor. The mixed-modality graph allows object nodes to integrate textual and visual modalities, with optional relationships between nodes. It enhances adaptability to flexible user inputs and enables meticulous control over the geometry of objects in the generated scenes. The visual enhancement module enriches the visual fidelity of text-only nodes by constructing visual representations using text embeddings. Furthermore, our relation predictor leverages node representations to infer absent relationships between nodes, resulting in more coherent scene layouts. Extensive experimental results demonstrate that MMGDreamer exhibits superior control of object geometry, achieving state-of-the-art scene generation performance. Project page: https://yangzhifeio.github.io/project/MMGDreamer.

Cross-domain NER is a practical yet challenging problem since the data scarcity in the real-world scenario. A common practice is first to learn a NER model in a rich-resource general domain and then adapt the model to specific domains. Due to the mismatch problem between entity types across domains, the wide knowledge in the general domain can not effectively transfer to the target domain NER model. To this end, we model the label relationship as a probability distribution and construct label graphs in both source and target label spaces. To enhance the contextual representation with label structures, we fuse the label graph into the word embedding output by BERT. By representing label relationships as graphs, we formulate cross-domain NER as a graph matching problem. Furthermore, the proposed method has good applicability with pre-training methods and is potentially capable of other cross-domain prediction tasks. Empirical results on four datasets show that our method outperforms a series of transfer learning, multi-task learning, and few-shot learning methods.

In this work, we introduce Wonder3D++, a novel method for efficiently generating high-fidelity textured meshes from single-view images. Recent methods based on Score Distillation Sampling (SDS) have shown the potential to recover 3D geometry from 2D diffusion priors, but they typically suffer from time-consuming per-shape optimization and inconsistent geometry. In contrast, certain works directly produce 3D information via fast network inferences, but their results are often of low quality and lack geometric details. To holistically improve the quality, consistency, and efficiency of single-view reconstruction tasks, we propose a cross-domain diffusion model that generates multi-view normal maps and the corresponding color images. To ensure the consistency of generation, we employ a multi-view cross-domain attention mechanism that facilitates information exchange across views and modalities. Lastly, we introduce a cascaded 3D mesh extraction algorithm that drives high-quality surfaces from the multi-view 2D representations in only about 3 minute in a coarse-to-fine manner. Our extensive evaluations demonstrate that our method achieves high-quality reconstruction results, robust generalization, and good efficiency compared to prior works. Code available at https://github.com/xxlong0/Wonder3D/tree/Wonder3D_Plus.

Despite significant progress of generative models in the natural sciences, their controllability remains challenging. One fundamentally missing aspect of molecular or protein generative models is an inductive bias that can reflect continuous properties of interest. To that end, we propose the Regression Transformer (RT), a novel method that abstracts regression as a conditional sequence modeling problem. This introduces a new paradigm of multitask language models which seamlessly bridge sequence regression and conditional sequence generation. We thoroughly demonstrate that, despite using a nominal-scale training objective, the RT matches or surpasses the performance of conventional regression models in property prediction tasks of small molecules, proteins and chemical reactions. Critically, priming the same model with continuous properties yields a highly competitive conditional generative model that outperforms specialized approaches in a substructure-constrained, property-driven molecule generation benchmark. Our dichotomous approach is facilitated by a novel, alternating training scheme that enables the model to decorate seed sequences by desired properties, e.g., to optimize reaction yield. In sum, the RT is the first report of a multitask model that concurrently excels at predictive and generative tasks in biochemistry. This finds particular application in property-driven, local exploration of the chemical or protein space and could pave the road toward foundation models in material design. The code to reproduce all experiments of the paper is available at: https://github.com/IBM/regression-transformer

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.

The Visual Question Answering (VQA) task requires the simultaneous understanding of image content and question semantics. However, existing methods often have difficulty handling complex reasoning scenarios due to insufficient cross-modal interaction and capturing the entity spatial relationships in the image.huang2023adaptiveliu2021comparingguibas2021adaptivezhang2022vsaWe studied a brand-new approach to replace the attention mechanism in order to enhance the reasoning ability of the model and its understanding of spatial relationships.Specifically, we propose a dynamic bidirectional spatial tower, which is divided into four layers to observe the image according to the principle of human gestalt vision. This naturally provides a powerful structural prior for the spatial organization between entities, enabling the model to no longer blindly search for relationships between pixels but make judgments based on more meaningful perceptual units. Change from "seeing images" to "perceiving and organizing image content".A large number of experiments have shown that our module can be used in any other multimodal model and achieve advanced results, demonstrating its potential in spatial relationship processing.Meanwhile, the multimodal visual question-answering model July trained by our method has achieved state-of-the-art results with only 3B parameters, especially on the question-answering dataset of spatial relations.

Synthesis procedures play a critical role in materials research, as they directly affect material properties. With data-driven approaches increasingly accelerating materials discovery, there is growing interest in extracting synthesis procedures from scientific literature as structured data. However, existing studies often rely on rigid, domain-specific schemas with predefined fields for structuring synthesis procedures or assume that synthesis procedures are linear sequences of operations, which limits their ability to capture the structural complexity of real-world procedures. To address these limitations, we adopt PROV-DM, an international standard for provenance information, which supports flexible, graph-based modeling of procedures. We present MatPROV, a dataset of PROV-DM-compliant synthesis procedures extracted from scientific literature using large language models. MatPROV captures structural complexities and causal relationships among materials, operations, and conditions through visually intuitive directed graphs. This representation enables machine-interpretable synthesis knowledge, opening opportunities for future research such as automated synthesis planning and optimization.

Human-Scene Interaction (HSI) is a vital component of fields like embodied AI and virtual reality. Despite advancements in motion quality and physical plausibility, two pivotal factors, versatile interaction control and the development of a user-friendly interface, require further exploration before the practical application of HSI. This paper presents a unified HSI framework, UniHSI, which supports unified control of diverse interactions through language commands. This framework is built upon the definition of interaction as Chain of Contacts (CoC): steps of human joint-object part pairs, which is inspired by the strong correlation between interaction types and human-object contact regions. Based on the definition, UniHSI constitutes a Large Language Model (LLM) Planner to translate language prompts into task plans in the form of CoC, and a Unified Controller that turns CoC into uniform task execution. To facilitate training and evaluation, we collect a new dataset named ScenePlan that encompasses thousands of task plans generated by LLMs based on diverse scenarios. Comprehensive experiments demonstrate the effectiveness of our framework in versatile task execution and generalizability to real scanned scenes. The project page is at https://github.com/OpenRobotLab/UniHSI .

While multi-modal models have successfully integrated information from image, video, and audio modalities, integrating graph modality into large language models (LLMs) remains unexplored. This discrepancy largely stems from the inherent divergence between structured graph data and unstructured text data. Incorporating graph knowledge provides a reliable source of information, enabling potential solutions to address issues in text generation, e.g., hallucination, and lack of domain knowledge. To evaluate the integration of graph knowledge into language models, a dedicated dataset is needed. However, there is currently no benchmark dataset specifically designed for multimodal graph-language models. To address this gap, we propose GraphextQA, a question answering dataset with paired subgraphs, retrieved from Wikidata, to facilitate the evaluation and future development of graph-language models. Additionally, we introduce a baseline model called CrossGNN, which conditions answer generation on the paired graphs by cross-attending question-aware graph features at decoding. The proposed dataset is designed to evaluate graph-language models' ability to understand graphs and make use of it for answer generation. We perform experiments with language-only models and the proposed graph-language model to validate the usefulness of the paired graphs and to demonstrate the difficulty of the task.

Existing foundation models, such as CLIP, aim to learn a unified embedding space for multimodal data, enabling a wide range of downstream web-based applications like search, recommendation, and content classification. However, these models often overlook the inherent graph structures in multimodal datasets, where entities and their relationships are crucial. Multimodal graphs (MMGs) represent such graphs where each node is associated with features from different modalities, while the edges capture the relationships between these entities. On the other hand, existing graph foundation models primarily focus on text-attributed graphs (TAGs) and are not designed to handle the complexities of MMGs. To address these limitations, we propose UniGraph2, a novel cross-domain graph foundation model that enables general representation learning on MMGs, providing a unified embedding space. UniGraph2 employs modality-specific encoders alongside a graph neural network (GNN) to learn a unified low-dimensional embedding space that captures both the multimodal information and the underlying graph structure. We propose a new cross-domain multi-graph pre-training algorithm at scale to ensure effective transfer learning across diverse graph domains and modalities. Additionally, we adopt a Mixture of Experts (MoE) component to align features from different domains and modalities, ensuring coherent and robust embeddings that unify the information across modalities. Extensive experiments on a variety of multimodal graph tasks demonstrate that UniGraph2 significantly outperforms state-of-the-art models in tasks such as representation learning, transfer learning, and multimodal generative tasks, offering a scalable and flexible solution for learning on MMGs.