Daily Papers

Human emotions are difficult to convey through words and are often abstracted in the process; however, electroencephalogram (EEG) signals can offer a more direct lens into emotional brain activity. Recent studies show that deep learning models can process these signals to perform emotion recognition with high accuracy. However, many existing approaches overlook the dynamic interplay between distinct brain regions, which can be crucial to understanding how emotions unfold and evolve over time, potentially aiding in more accurate emotion recognition. To address this, we propose RBTransformer, a Transformer-based neural network architecture that models inter-cortical neural dynamics of the brain in latent space to better capture structured neural interactions for effective EEG-based emotion recognition. First, the EEG signals are converted into Band Differential Entropy (BDE) tokens, which are then passed through Electrode Identity embeddings to retain spatial provenance. These tokens are processed through successive inter-cortical multi-head attention blocks that construct an electrode x electrode attention matrix, allowing the model to learn the inter-cortical neural dependencies. The resulting features are then passed through a classification head to obtain the final prediction. We conducted extensive experiments, specifically under subject-dependent settings, on the SEED, DEAP, and DREAMER datasets, over all three dimensions, Valence, Arousal, and Dominance (for DEAP and DREAMER), under both binary and multi-class classification settings. The results demonstrate that the proposed RBTransformer outperforms all previous state-of-the-art methods across all three datasets, over all three dimensions under both classification settings. The source code is available at: https://github.com/nnilayy/RBTransformer.

Interpreting the inner function of neural networks is crucial for the trustworthy development and deployment of these black-box models. Prior interpretability methods focus on correlation-based measures to attribute model decisions to individual examples. However, these measures are susceptible to noise and spurious correlations encoded in the model during the training phase (e.g., biased inputs, model overfitting, or misspecification). Moreover, this process has proven to result in noisy and unstable attributions that prevent any transparent understanding of the model's behavior. In this paper, we develop a robust interventional-based method grounded by causal analysis to capture cause-effect mechanisms in pre-trained neural networks and their relation to the prediction. Our novel approach relies on path interventions to infer the causal mechanisms within hidden layers and isolate relevant and necessary information (to model prediction), avoiding noisy ones. The result is task-specific causal explanatory graphs that can audit model behavior and express the actual causes underlying its performance. We apply our method to vision models trained on classification tasks. On image classification tasks, we provide extensive quantitative experiments to show that our approach can capture more stable and faithful explanations than standard attribution-based methods. Furthermore, the underlying causal graphs reveal the neural interactions in the model, making it a valuable tool in other applications (e.g., model repair).

Exposing meaningful and interpretable neural interactions is critical to understanding neural circuits. Inferred neural interactions from neural signals primarily reflect functional interactions. In a long experiment, subject animals may experience different stages defined by the experiment, stimuli, or behavioral states, and hence functional interactions can change over time. To model dynamically changing functional interactions, prior work employs state-switching generalized linear models with hidden Markov models (i.e., HMM-GLMs). However, we argue they lack biological plausibility, as functional interactions are shaped and confined by the underlying anatomical connectome. Here, we propose a novel prior-informed state-switching GLM. We introduce both a Gaussian prior and a one-hot prior over the GLM in each state. The priors are learnable. We will show that the learned prior should capture the state-constant interaction, shedding light on the underlying anatomical connectome and revealing more likely physical neuron interactions. The state-dependent interaction modeled by each GLM offers traceability to capture functional variations across multiple brain states. Our methods effectively recover true interaction structures in simulated data, achieve the highest predictive likelihood with real neural datasets, and render interaction structures and hidden states more interpretable when applied to real neural data.

One of the guiding principles for designing AI-based weather forecasting systems is to embed physical constraints as inductive priors in the neural network architecture. A popular prior is locality, where the atmospheric data is processed with local neural interactions, like 3D convolutions or 3D local attention windows as in Pangu-Weather. On the other hand, some works have shown great success in weather forecasting without this locality principle, at the cost of a much higher parameter count. In this paper, we show that the 3D local processing in Pangu-Weather is computationally sub-optimal. We design ArchesWeather, a transformer model that combines 2D attention with a column-wise attention-based feature interaction module, and demonstrate that this design improves forecasting skill. ArchesWeather is trained at 1.5° resolution and 24h lead time, with a training budget of a few GPU-days and a lower inference cost than competing methods. An ensemble of four of our models shows better RMSE scores than the IFS HRES and is competitive with the 1.4° 50-members NeuralGCM ensemble for one to three days ahead forecasting. Our code and models are publicly available at https://github.com/gcouairon/ArchesWeather.

The static synaptic connectivity of neuronal circuits stands in direct contrast to the dynamics of their function. As in changing community interactions, different neurons can participate actively in various combinations to effect behaviors at different times. We introduce an unsupervised approach to learn the dynamic affinities between neurons in live, behaving animals, and to reveal which communities form among neurons at different times. The inference occurs in two major steps. First, pairwise non-linear affinities between neuronal traces from brain-wide calcium activity are organized by non-negative tensor factorization (NTF). Each factor specifies which groups of neurons are most likely interacting for an inferred interval in time, and for which animals. Finally, a generative model that allows for weighted community detection is applied to the functional motifs produced by NTF to reveal a dynamic functional connectome. Since time codes the different experimental variables (e.g., application of chemical stimuli), this provides an atlas of neural motifs active during separate stages of an experiment (e.g., stimulus application or spontaneous behaviors). Results from our analysis are experimentally validated, confirming that our method is able to robustly predict causal interactions between neurons to generate behavior. Code is available at https://github.com/dyballa/dynamic-connectomes.

Recent architectural developments have enabled recurrent neural networks (RNNs) to reach and even surpass the performance of Transformers on certain sequence modeling tasks. These modern RNNs feature a prominent design pattern: linear recurrent layers interconnected by feedforward paths with multiplicative gating. Here, we show how RNNs equipped with these two design elements can exactly implement (linear) self-attention, the main building block of Transformers. By reverse-engineering a set of trained RNNs, we find that gradient descent in practice discovers our construction. In particular, we examine RNNs trained to solve simple in-context learning tasks on which Transformers are known to excel and find that gradient descent instills in our RNNs the same attention-based in-context learning algorithm used by Transformers. Our findings highlight the importance of multiplicative interactions in neural networks and suggest that certain RNNs might be unexpectedly implementing attention under the hood.

Large Language Models (LLMs) have reshaped our world with significant advancements in science, engineering, and society through applications ranging from scientific discoveries and medical diagnostics to Chatbots. Despite their ubiquity and utility, the underlying mechanisms of LLM remain concealed within billions of parameters and complex structures, making their inner architecture and cognitive processes challenging to comprehend. We address this gap by adopting approaches to understanding emerging cognition in biology and developing a network-based framework that links cognitive skills, LLM architectures, and datasets, ushering in a paradigm shift in foundation model analysis. The skill distribution in the module communities demonstrates that while LLMs do not strictly parallel the focalized specialization observed in specific biological systems, they exhibit unique communities of modules whose emergent skill patterns partially mirror the distributed yet interconnected cognitive organization seen in avian and small mammalian brains. Our numerical results highlight a key divergence from biological systems to LLMs, where skill acquisition benefits substantially from dynamic, cross-regional interactions and neural plasticity. By integrating cognitive science principles with machine learning, our framework provides new insights into LLM interpretability and suggests that effective fine-tuning strategies should leverage distributed learning dynamics rather than rigid modular interventions.

Learning to simulate complex physical systems from data has emerged as a promising way to overcome the limitations of traditional numerical solvers, which often require prohibitive computational costs for high-fidelity solutions. Recent Graph Neural Simulators (GNSs) accelerate simulations by learning dynamics on graph-structured data, yet often struggle to capture long-range interactions and suffer from error accumulation under autoregressive rollouts. To address these challenges, we propose Information-preserving Graph Neural Simulators (IGNS), a graph-based neural simulator built on the principles of Hamiltonian dynamics. This structure guarantees preservation of information across the graph, while extending to port-Hamiltonian systems allows the model to capture a broader class of dynamics, including non-conservative effects. IGNS further incorporates a warmup phase to initialize global context, geometric encoding to handle irregular meshes, and a multi-step training objective that facilitates PDE matching, where the trajectory produced by integrating the port-Hamiltonian core aligns with the ground-truth trajectory, thereby reducing rollout error. To evaluate these properties systematically, we introduce new benchmarks that target long-range dependencies and challenging external forcing scenarios. Across all tasks, IGNS consistently outperforms state-of-the-art GNSs, achieving higher accuracy and stability under challenging and complex dynamical systems. Our project page: https://thobotics.github.io/neural_pde_matching.

This paper addresses the task of detecting and recognizing human-object interactions (HOI) in images and videos. We introduce the Graph Parsing Neural Network (GPNN), a framework that incorporates structural knowledge while being differentiable end-to-end. For a given scene, GPNN infers a parse graph that includes i) the HOI graph structure represented by an adjacency matrix, and ii) the node labels. Within a message passing inference framework, GPNN iteratively computes the adjacency matrices and node labels. We extensively evaluate our model on three HOI detection benchmarks on images and videos: HICO-DET, V-COCO, and CAD-120 datasets. Our approach significantly outperforms state-of-art methods, verifying that GPNN is scalable to large datasets and applies to spatial-temporal settings. The code is available at https://github.com/SiyuanQi/gpnn.

Recent progress in neural information retrieval has demonstrated large gains in effectiveness, while often sacrificing the efficiency and interpretability of the neural model compared to classical approaches. This paper proposes ColBERTer, a neural retrieval model using contextualized late interaction (ColBERT) with enhanced reduction. Along the effectiveness Pareto frontier, ColBERTer's reductions dramatically lower ColBERT's storage requirements while simultaneously improving the interpretability of its token-matching scores. To this end, ColBERTer fuses single-vector retrieval, multi-vector refinement, and optional lexical matching components into one model. For its multi-vector component, ColBERTer reduces the number of stored vectors per document by learning unique whole-word representations for the terms in each document and learning to identify and remove word representations that are not essential to effective scoring. We employ an explicit multi-task, multi-stage training to facilitate using very small vector dimensions. Results on the MS MARCO and TREC-DL collection show that ColBERTer can reduce the storage footprint by up to 2.5x, while maintaining effectiveness. With just one dimension per token in its smallest setting, ColBERTer achieves index storage parity with the plaintext size, with very strong effectiveness results. Finally, we demonstrate ColBERTer's robustness on seven high-quality out-of-domain collections, yielding statistically significant gains over traditional retrieval baselines.

Participating in efforts to endow generative AI with the 3D physical world perception, we propose I2-NeRF, a novel neural radiance field framework that enhances isometric and isotropic metric perception under media degradation. While existing NeRF models predominantly rely on object-centric sampling, I2-NeRF introduces a reverse-stratified upsampling strategy to achieve near-uniform sampling across 3D space, thereby preserving isometry. We further present a general radiative formulation for media degradation that unifies emission, absorption, and scattering into a particle model governed by the Beer-Lambert attenuation law. By composing the direct and media-induced in-scatter radiance, this formulation extends naturally to complex media environments such as underwater, haze, and even low-light scenes. By treating light propagation uniformly in both vertical and horizontal directions, I2-NeRF enables isotropic metric perception and can even estimate medium properties such as water depth. Experiments on real-world datasets demonstrate that our method significantly improves both reconstruction fidelity and physical plausibility compared to existing approaches.

Understanding the inner workings of neural networks is essential for enhancing model performance and interpretability. Current research predominantly focuses on examining the connection between individual neurons and the model's final predictions. Which suffers from challenges in interpreting the internal workings of the model, particularly when neurons encode multiple unrelated features. In this paper, we propose a novel framework that transitions the focus from analyzing individual neurons to investigating groups of neurons, shifting the emphasis from neuron-output relationships to functional interaction between neurons. Our automated framework, NeurFlow, first identifies core neurons and clusters them into groups based on shared functional relationships, enabling a more coherent and interpretable view of the network's internal processes. This approach facilitates the construction of a hierarchical circuit representing neuron interactions across layers, thus improving interpretability while reducing computational costs. Our extensive empirical studies validate the fidelity of our proposed NeurFlow. Additionally, we showcase its utility in practical applications such as image debugging and automatic concept labeling, thereby highlighting its potential to advance the field of neural network explainability.

Recently, data-driven simulators based on graph neural networks have gained attention in modeling physical systems on unstructured meshes. However, they struggle with long-range dependencies in fluid flows, particularly in refined mesh regions. This challenge, known as the 'over-squashing' problem, hinders information propagation. While existing graph rewiring methods address this issue to some extent, they only consider graph topology, overlooking the underlying physical phenomena. We propose Physics-Informed Ollivier-Ricci Flow (PIORF), a novel rewiring method that combines physical correlations with graph topology. PIORF uses Ollivier-Ricci curvature (ORC) to identify bottleneck regions and connects these areas with nodes in high-velocity gradient nodes, enabling long-range interactions and mitigating over-squashing. Our approach is computationally efficient in rewiring edges and can scale to larger simulations. Experimental results on 3 fluid dynamics benchmark datasets show that PIORF consistently outperforms baseline models and existing rewiring methods, achieving up to 26.2 improvement.

Multi-agent interactions, such as communication, teaching, and bluffing, often rely on higher-order social inference, i.e., understanding how others infer oneself. Such intricate reasoning can be effectively modeled through nested multi-agent reasoning. Nonetheless, the computational complexity escalates exponentially with each level of reasoning, posing a significant challenge. However, humans effortlessly perform complex social inferences as part of their daily lives. To bridge the gap between human-like inference capabilities and computational limitations, we propose a novel approach: leveraging neural networks to amortize high-order social inference, thereby expediting nested multi-agent reasoning. We evaluate our method in two challenging multi-agent interaction domains. The experimental results demonstrate that our method is computationally efficient while exhibiting minimal degradation in accuracy.

The trade-off between interpretability and accuracy remains a core challenge in machine learning. Standard Generalized Additive Models (GAMs) offer clear feature attributions but are often constrained by their strictly additive nature, which can limit predictive performance. Introducing feature interactions can boost accuracy yet may obscure individual feature contributions. To address these issues, we propose Neural Additive Experts (NAEs), a novel framework that seamlessly balances interpretability and accuracy. NAEs employ a mixture of experts framework, learning multiple specialized networks per feature, while a dynamic gating mechanism integrates information across features, thereby relaxing rigid additive constraints. Furthermore, we propose targeted regularization techniques to mitigate variance among expert predictions, facilitating a smooth transition from an exclusively additive model to one that captures intricate feature interactions while maintaining clarity in feature attributions. Our theoretical analysis and experiments on synthetic data illustrate the model's flexibility, and extensive evaluations on real-world datasets confirm that NAEs achieve an optimal balance between predictive accuracy and transparent, feature-level explanations. The code is available at https://github.com/Teddy-XiongGZ/NAE.

Visual environments are structured, consisting of distinct objects or entities. These entities have properties -- both visible and latent -- that determine the manner in which they interact with one another. To partition images into entities, deep-learning researchers have proposed structural inductive biases such as slot-based architectures. To model interactions among entities, equivariant graph neural nets (GNNs) are used, but these are not particularly well suited to the task for two reasons. First, GNNs do not predispose interactions to be sparse, as relationships among independent entities are likely to be. Second, GNNs do not factorize knowledge about interactions in an entity-conditional manner. As an alternative, we take inspiration from cognitive science and resurrect a classic approach, production systems, which consist of a set of rule templates that are applied by binding placeholder variables in the rules to specific entities. Rules are scored on their match to entities, and the best fitting rules are applied to update entity properties. In a series of experiments, we demonstrate that this architecture achieves a flexible, dynamic flow of control and serves to factorize entity-specific and rule-based information. This disentangling of knowledge achieves robust future-state prediction in rich visual environments, outperforming state-of-the-art methods using GNNs, and allows for the extrapolation from simple (few object) environments to more complex environments.

We address the problem of generating realistic 3D motions of humans interacting with objects in a scene. Our key idea is to create a neural interaction field attached to a specific object, which outputs the distance to the valid interaction manifold given a human pose as input. This interaction field guides the sampling of an object-conditioned human motion diffusion model, so as to encourage plausible contacts and affordance semantics. To support interactions with scarcely available data, we propose an automated synthetic data pipeline. For this, we seed a pre-trained motion model, which has priors for the basics of human movement, with interaction-specific anchor poses extracted from limited motion capture data. Using our guided diffusion model trained on generated synthetic data, we synthesize realistic motions for sitting and lifting with several objects, outperforming alternative approaches in terms of motion quality and successful action completion. We call our framework NIFTY: Neural Interaction Fields for Trajectory sYnthesis.

Simulating deformable objects under rich interactions remains a fundamental challenge for real-to-sim robot manipulation, with dynamics jointly driven by environmental effects and robot actions. Existing simulators rely on predefined physics or data-driven dynamics without robot-conditioned control, limiting accuracy, stability, and generalization. This paper presents SoMA, a 3D Gaussian Splat simulator for soft-body manipulation. SoMA couples deformable dynamics, environmental forces, and robot joint actions in a unified latent neural space for end-to-end real-to-sim simulation. Modeling interactions over learned Gaussian splats enables controllable, stable long-horizon manipulation and generalization beyond observed trajectories without predefined physical models. SoMA improves resimulation accuracy and generalization on real-world robot manipulation by 20%, enabling stable simulation of complex tasks such as long-horizon cloth folding.

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/

Higher-order interactions (HOIs) are ubiquitous in real-world complex systems and applications. Investigation of deep learning for HOIs, thus, has become a valuable agenda for the data mining and machine learning communities. As networks of HOIs are expressed mathematically as hypergraphs, hypergraph neural networks (HNNs) have emerged as a powerful tool for representation learning on hypergraphs. Given the emerging trend, we present the first survey dedicated to HNNs, with an in-depth and step-by-step guide. Broadly, the present survey overviews HNN architectures, training strategies, and applications. First, we break existing HNNs down into four design components: (i) input features, (ii) input structures, (iii) message-passing schemes, and (iv) training strategies. Second, we examine how HNNs address and learn HOIs with each of their components. Third, we overview the recent applications of HNNs in recommendation, bioinformatics and medical science, time series analysis, and computer vision. Lastly, we conclude with a discussion on limitations and future directions.

Material representations that are compatible with machine learning models play a key role in developing models that exhibit high accuracy for property prediction. Atomic orbital interactions are one of the important factors that govern the properties of crystalline materials, from which the local chemical environments of atoms is inferred. Therefore, to develop robust machine learningmodels for material properties prediction, it is imperative to include features representing such chemical attributes. Here, we propose the Orbital Graph Convolutional Neural Network (OGCNN), a crystal graph convolutional neural network framework that includes atomic orbital interaction features that learns material properties in a robust way. In addition, we embedded an encoder-decoder network into the OGCNN enabling it to learn important features among basic atomic (elemental features), orbital-orbital interactions, and topological features. We examined the performance of this model on a broad range of crystalline material data to predict different properties. We benchmarked the performance of the OGCNN model with that of: 1) the crystal graph convolutional neural network (CGCNN), 2) other state-of-the-art descriptors for material representations including Many-body Tensor Representation (MBTR) and the Smooth Overlap of Atomic Positions (SOAP), and 3) other conventional regression machine learning algorithms where different crystal featurization methods have been used. We find that OGCNN significantly outperforms them. The OGCNN model with high predictive accuracy can be used to discover new materials among the immense phase and compound spaces of materials

Code Large Language Models (CodeLLMs) have ushered in a new era of code generation advancements. However, selecting the best solutions from among all possible CodeLLM solutions remains a challenge. Previous methods frequently overlooked the intricate functional similarities and interactions between clusters, resulting in suboptimal results. In this work, we introduce SRank, a novel reranking strategy for selecting the best solution from code generation that focuses on modeling inter-cluster relationship. By quantifying the functional overlap between clusters, our approach provides a better ranking strategy of code solutions. Empirical results show that our method achieves a remarkable results on pass@1 score. For instance, on the Human-Eval benchmark, we achieve 69.66\% in pass@1 with Codex002, 75.31\% for WizardCoder, 53.99\% for StarCoder and 60.55\% for CodeGen, which surpass the state-of-the-arts solution ranking methods, such as CodeT and Coder-Reviewer on the same CodeLLM with significant margin (approx 6.1% improvement on average). Comparing to the random sampling method, we can achieve an average improvement of approx 23.07% on Human-Eval and 17.64\% on MBPP. Even in scenarios with limited test inputs, our approach demonstrates robustness and superiority, marking a new state-of-the-arts in code generation reranking.

Although Maxwell discovered the physical laws of electromagnetic waves 160 years ago, how to precisely model the propagation of an RF signal in an electrically large and complex environment remains a long-standing problem. The difficulty is in the complex interactions between the RF signal and the obstacles (e.g., reflection, diffraction, etc.). Inspired by the great success of using a neural network to describe the optical field in computer vision, we propose a neural radio-frequency radiance field, NeRF^2, which represents a continuous volumetric scene function that makes sense of an RF signal's propagation. Particularly, after training with a few signal measurements, NeRF^2 can tell how/what signal is received at any position when it knows the position of a transmitter. As a physical-layer neural network, NeRF^2 can take advantage of the learned statistic model plus the physical model of ray tracing to generate a synthetic dataset that meets the training demands of application-layer artificial neural networks (ANNs). Thus, we can boost the performance of ANNs by the proposed turbo-learning, which mixes the true and synthetic datasets to intensify the training. Our experiment results show that turbo-learning can enhance performance with an approximate 50% increase. We also demonstrate the power of NeRF^2 in the field of indoor localization and 5G MIMO.

Accurate prediction of drug-target interactions is critical for advancing drug discovery. By reducing time and cost, machine learning and deep learning can accelerate this discovery process. Our approach utilises the powerful Barlow Twins architecture for feature-extraction while considering the structure of the target protein, achieving state-of-the-art predictive performance against multiple established benchmarks. The use of gradient boosting machine as the underlying predictor ensures fast and efficient predictions without the need for large computational resources. In addition, we further benchmarked new baselines against existing methods. Together, these innovations improve the efficiency and effectiveness of drug-target interaction predictions, providing robust tools for accelerating drug development and deepening the understanding of molecular interactions.

Semantic search for candidate retrieval is an important yet neglected problem in retrieval-based Chatbots, which aims to select a bunch of candidate responses efficiently from a large pool. The existing bottleneck is to ensure the model architecture having two points: 1) rich interactions between a query and a response to produce query-relevant responses; 2) ability of separately projecting the query and the response into latent spaces to apply efficiently in semantic search during online inference. To tackle this problem, we propose a novel approach, called Multitask-based Semantic Search Neural Network (MSSNN) for candidate retrieval, which accomplishes query-response interactions through multi-tasks. The method employs a Seq2Seq modeling task to learn a good query encoder, and then performs a word prediction task to build response embeddings, finally conducts a simple matching model to form the dot-product scorer. Experimental studies have demonstrated the potential of the proposed approach.

Discovering causal structures from data is a challenging inference problem of fundamental importance in all areas of science. The appealing properties of neural networks have recently led to a surge of interest in differentiable neural network-based methods for learning causal structures from data. So far, differentiable causal discovery has focused on static datasets of observational or fixed interventional origin. In this work, we introduce an active intervention targeting (AIT) method which enables a quick identification of the underlying causal structure of the data-generating process. Our method significantly reduces the required number of interactions compared with random intervention targeting and is applicable for both discrete and continuous optimization formulations of learning the underlying directed acyclic graph (DAG) from data. We examine the proposed method across multiple frameworks in a wide range of settings and demonstrate superior performance on multiple benchmarks from simulated to real-world data.

We present lambda layers -- an alternative framework to self-attention -- for capturing long-range interactions between an input and structured contextual information (e.g. a pixel surrounded by other pixels). Lambda layers capture such interactions by transforming available contexts into linear functions, termed lambdas, and applying these linear functions to each input separately. Similar to linear attention, lambda layers bypass expensive attention maps, but in contrast, they model both content and position-based interactions which enables their application to large structured inputs such as images. The resulting neural network architectures, LambdaNetworks, significantly outperform their convolutional and attentional counterparts on ImageNet classification, COCO object detection and COCO instance segmentation, while being more computationally efficient. Additionally, we design LambdaResNets, a family of hybrid architectures across different scales, that considerably improves the speed-accuracy tradeoff of image classification models. LambdaResNets reach excellent accuracies on ImageNet while being 3.2 - 4.4x faster than the popular EfficientNets on modern machine learning accelerators. When training with an additional 130M pseudo-labeled images, LambdaResNets achieve up to a 9.5x speed-up over the corresponding EfficientNet checkpoints.

Recently, recommender systems have been able to emit substantially improved recommendations by leveraging user-provided reviews. Existing methods typically merge all reviews of a given user or item into a long document, and then process user and item documents in the same manner. In practice, however, these two sets of reviews are notably different: users' reviews reflect a variety of items that they have bought and are hence very heterogeneous in their topics, while an item's reviews pertain only to that single item and are thus topically homogeneous. In this work, we develop a novel neural network model that properly accounts for this important difference by means of asymmetric attentive modules. The user module learns to attend to only those signals that are relevant with respect to the target item, whereas the item module learns to extract the most salient contents with regard to properties of the item. Our multi-hierarchical paradigm accounts for the fact that neither are all reviews equally useful, nor are all sentences within each review equally pertinent. Extensive experimental results on a variety of real datasets demonstrate the effectiveness of our method.

We introduce NeuralOS, a neural framework that simulates graphical user interfaces (GUIs) of operating systems by directly predicting screen frames in response to user inputs such as mouse movements, clicks, and keyboard events. NeuralOS combines a recurrent neural network (RNN), which tracks computer state, with a diffusion-based neural renderer that generates screen images. The model is trained on a large-scale dataset of Ubuntu XFCE recordings, which include both randomly generated interactions and realistic interactions produced by AI agents. Experiments show that NeuralOS successfully renders realistic GUI sequences, accurately captures mouse interactions, and reliably predicts state transitions like application launches. Although modeling fine-grained keyboard interactions precisely remains challenging, NeuralOS offers a step toward creating fully adaptive, generative neural interfaces for future human-computer interaction systems.

We present persona-based models for handling the issue of speaker consistency in neural response generation. A speaker model encodes personas in distributed embeddings that capture individual characteristics such as background information and speaking style. A dyadic speaker-addressee model captures properties of interactions between two interlocutors. Our models yield qualitative performance improvements in both perplexity and BLEU scores over baseline sequence-to-sequence models, with similar gains in speaker consistency as measured by human judges.

Graphs are essential data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which predict properties or classes for the entire graph, are critical for applications, such as molecular property prediction and subgraph counting. Graph Neural Networks (GNNs) have shown promise in these tasks, but their evaluations are often limited to narrow datasets, tasks, and inconsistent experimental setups, restricting their generalizability. To address these limitations, we propose a unified evaluation framework for graph-level GNNs. This framework provides a standardized setting to evaluate GNNs across diverse datasets, various graph tasks (e.g., graph classification and regression), and challenging scenarios, including noisy, imbalanced, and few-shot graphs. Additionally, we propose a novel GNN model with enhanced expressivity and generalization capabilities. Specifically, we enhance the expressivity of GNNs through a k-path rooted subgraph approach, enabling the model to effectively count subgraphs (e.g., paths and cycles). Moreover, we introduce a unified graph contrastive learning algorithm for graphs across diverse domains, which adaptively removes unimportant edges to augment graphs, thereby significantly improving generalization performance. Extensive experiments demonstrate that our model achieves superior performance against fourteen effective baselines across twenty-seven graph datasets, establishing it as a robust and generalizable model for graph-level tasks.

Visual recognition relies on understanding both the semantics of image tokens and the complex interactions among them. Mainstream self-attention methods, while effective at modeling global pair-wise relations, fail to capture high-order associations inherent in real-world scenes and often suffer from redundant computation. Hypergraphs extend conventional graphs by modeling high-order interactions and offer a promising framework for addressing these limitations. However, existing hypergraph neural networks typically rely on static and hard hyperedge assignments, leading to excessive and redundant hyperedges with hard binary vertex memberships that overlook the continuity of visual semantics. To overcome these issues, we present Soft Hypergraph Neural Networks (SoftHGNNs), which extend the methodology of hypergraph computation, to make it truly efficient and versatile in visual recognition tasks. Our framework introduces the concept of soft hyperedges, where each vertex is associated with hyperedges via continuous participation weights rather than hard binary assignments. This dynamic and differentiable association is achieved by using the learnable hyperedge prototype. Through similarity measurements between token features and the prototype, the model generates semantically rich soft hyperedges. SoftHGNN then aggregates messages over soft hyperedges to capture high-order semantics. To further enhance efficiency when scaling up the number of soft hyperedges, we incorporate a sparse hyperedge selection mechanism that activates only the top-k important hyperedges, along with a load-balancing regularizer to ensure balanced hyperedge utilization. Experimental results across three tasks on five datasets demonstrate that SoftHGNN efficiently captures high-order associations in visual scenes, achieving significant performance improvements.

What do deep neural speech models know about phonology? Existing work has examined the encoding of individual linguistic units such as phonemes in these models. Here we investigate interactions between units. Inspired by classic experiments on human speech perception, we study how Wav2Vec2 resolves phonotactic constraints. We synthesize sounds on an acoustic continuum between /l/ and /r/ and embed them in controlled contexts where only /l/, only /r/, or neither occur in English. Like humans, Wav2Vec2 models show a bias towards the phonotactically admissable category in processing such ambiguous sounds. Using simple measures to analyze model internals on the level of individual stimuli, we find that this bias emerges in early layers of the model's Transformer module. This effect is amplified by ASR finetuning but also present in fully self-supervised models. Our approach demonstrates how controlled stimulus designs can help localize specific linguistic knowledge in neural speech models.

Topological Neural Networks (TNNs) incorporate higher-order relational information beyond pairwise interactions, enabling richer representations than Graph Neural Networks (GNNs). Concurrently, topological descriptors based on persistent homology (PH) are being increasingly employed to augment the GNNs. We investigate the benefits of integrating these two paradigms. Specifically, we introduce TopNets as a broad framework that subsumes and unifies various methods in the intersection of GNNs/TNNs and PH such as (generalizations of) RePHINE and TOGL. TopNets can also be readily adapted to handle (symmetries in) geometric complexes, extending the scope of TNNs and PH to spatial settings. Theoretically, we show that PH descriptors can provably enhance the expressivity of simplicial message-passing networks. Empirically, (continuous and E(n)-equivariant extensions of) TopNets achieve strong performance across diverse tasks, including antibody design, molecular dynamics simulation, and drug property prediction.

Systems of interacting objects often evolve under the influence of field effects that govern their dynamics, yet previous works have abstracted away from such effects, and assume that systems evolve in a vacuum. In this work, we focus on discovering these fields, and infer them from the observed dynamics alone, without directly observing them. We theorize the presence of latent force fields, and propose neural fields to learn them. Since the observed dynamics constitute the net effect of local object interactions and global field effects, recently popularized equivariant networks are inapplicable, as they fail to capture global information. To address this, we propose to disentangle local object interactions -- which are SE(n) equivariant and depend on relative states -- from external global field effects -- which depend on absolute states. We model interactions with equivariant graph networks, and combine them with neural fields in a novel graph network that integrates field forces. Our experiments show that we can accurately discover the underlying fields in charged particles settings, traffic scenes, and gravitational n-body problems, and effectively use them to learn the system and forecast future trajectories.

Statistical whitening transformations play a fundamental role in many computational systems, and may also play an important role in biological sensory systems. Existing neural circuit models of adaptive whitening operate by modifying synaptic interactions; however, such modifications would seem both too slow and insufficiently reversible. Motivated by the extensive neuroscience literature on gain modulation, we propose an alternative model that adaptively whitens its responses by modulating the gains of individual neurons. Starting from a novel whitening objective, we derive an online algorithm that whitens its outputs by adjusting the marginal variances of an overcomplete set of projections. We map the algorithm onto a recurrent neural network with fixed synaptic weights and gain-modulating interneurons. We demonstrate numerically that sign-constraining the gains improves robustness of the network to ill-conditioned inputs, and a generalization of the circuit achieves a form of local whitening in convolutional populations, such as those found throughout the visual or auditory systems.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

We address whether neural models for Natural Language Inference (NLI) can learn the compositional interactions between lexical entailment and negation, using four methods: the behavioral evaluation methods of (1) challenge test sets and (2) systematic generalization tasks, and the structural evaluation methods of (3) probes and (4) interventions. To facilitate this holistic evaluation, we present Monotonicity NLI (MoNLI), a new naturalistic dataset focused on lexical entailment and negation. In our behavioral evaluations, we find that models trained on general-purpose NLI datasets fail systematically on MoNLI examples containing negation, but that MoNLI fine-tuning addresses this failure. In our structural evaluations, we look for evidence that our top-performing BERT-based model has learned to implement the monotonicity algorithm behind MoNLI. Probes yield evidence consistent with this conclusion, and our intervention experiments bolster this, showing that the causal dynamics of the model mirror the causal dynamics of this algorithm on subsets of MoNLI. This suggests that the BERT model at least partially embeds a theory of lexical entailment and negation at an algorithmic level.

Sparse autoencoders (SAEs) have emerged as a promising method for interpreting neural network representations by decomposing activations into sparse combinations of dictionary atoms. However, SAEs assume that features combine additively through linear reconstruction, an assumption that cannot capture compositional structure: linear models cannot distinguish whether "Starbucks" arises from the composition of "star" and "coffee" features or merely their co-occurrence. This forces SAEs to allocate monolithic features for compound concepts rather than decomposing them into interpretable constituents. We introduce PolySAE, which extends the SAE decoder with higher-order terms to model feature interactions while preserving the linear encoder essential for interpretability. Through low-rank tensor factorization on a shared projection subspace, PolySAE captures pairwise and triple feature interactions with small parameter overhead (3% on GPT2). Across four language models and three SAE variants, PolySAE achieves an average improvement of approximately 8% in probing F1 while maintaining comparable reconstruction error, and produces 2-10times larger Wasserstein distances between class-conditional feature distributions. Critically, learned interaction weights exhibit negligible correlation with co-occurrence frequency (r = 0.06 vs. r = 0.82 for SAE feature covariance), suggesting that polynomial terms capture compositional structure, such as morphological binding and phrasal composition, largely independent of surface statistics.

Existing methods for 3D tracking from monocular RGB videos predominantly consider articulated and rigid objects. Modelling dense non-rigid object deformations in this setting remained largely unaddressed so far, although such effects can improve the realism of the downstream applications such as AR/VR and avatar communications. This is due to the severe ill-posedness of the monocular view setting and the associated challenges. While it is possible to naively track multiple non-rigid objects independently using 3D templates or parametric 3D models, such an approach would suffer from multiple artefacts in the resulting 3D estimates such as depth ambiguity, unnatural intra-object collisions and missing or implausible deformations. Hence, this paper introduces the first method that addresses the fundamental challenges depicted above and that allows tracking human hands interacting with human faces in 3D from single monocular RGB videos. We model hands as articulated objects inducing non-rigid face deformations during an active interaction. Our method relies on a new hand-face motion and interaction capture dataset with realistic face deformations acquired with a markerless multi-view camera system. As a pivotal step in its creation, we process the reconstructed raw 3D shapes with position-based dynamics and an approach for non-uniform stiffness estimation of the head tissues, which results in plausible annotations of the surface deformations, hand-face contact regions and head-hand positions. At the core of our neural approach are a variational auto-encoder supplying the hand-face depth prior and modules that guide the 3D tracking by estimating the contacts and the deformations. Our final 3D hand and face reconstructions are realistic and more plausible compared to several baselines applicable in our setting, both quantitatively and qualitatively. https://vcai.mpi-inf.mpg.de/projects/Decaf

Reconstructing and relighting objects and scenes under varying lighting conditions is challenging: existing neural rendering methods often cannot handle the complex interactions between materials and light. Incorporating pre-computed radiance transfer techniques enables global illumination, but still struggles with materials with subsurface scattering effects. We propose a novel framework for learning the radiance transfer field via volume rendering and utilizing various appearance cues to refine geometry end-to-end. This framework extends relighting and reconstruction capabilities to handle a wider range of materials in a data-driven fashion. The resulting models produce plausible rendering results in existing and novel conditions. We will release our code and a novel light stage dataset of objects with subsurface scattering effects publicly available.

In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting thermal and structural properties, but traditional computation is often expensive. This paper introduces CartNet, a novel graph neural network (GNN) for efficiently predicting crystal properties by encoding atomic geometry into Cartesian coordinates alongside the crystal temperature. CartNet integrates a neighbour equalization technique to emphasize covalent and contact interactions, and a Cholesky-based head to ensure valid ADP predictions. We also propose a rotational SO(3) data augmentation strategy during training to handle unseen orientations. An ADP dataset with over 200,000 experimental crystal structures from the Cambridge Structural Database (CSD) was curated to validate the approach. CartNet significantly reduces computational costs and outperforms existing methods in ADP prediction by 10.87%, while delivering a 34.77% improvement over theoretical approaches. We further evaluated CartNet on other datasets covering formation energy, band gap, total energy, energy above the convex hull, bulk moduli, and shear moduli, achieving 7.71% better results on the Jarvis Dataset and 13.16% on the Materials Project Dataset. These gains establish CartNet as a state-of-the-art solution for diverse crystal property predictions. Project website and online demo: https://www.ee.ub.edu/cartnet

Recent advances in neural surrogate modeling offer the potential for transformative innovations in applications such as automotive aerodynamics. Yet, industrial-scale problems often involve volumetric meshes with cell counts reaching the 100 millions, presenting major scalability challenges. Complex geometries further complicate modeling through intricate surface-volume interactions, while quantities such as vorticity are highly nonlinear and must satisfy strict divergence-free constraints. To address these requirements, we introduce AB-UPT as a novel modeling scheme for building neural surrogates for CFD simulations. AB-UPT is designed to: (i) decouple geometry encoding and prediction tasks via multi-branch operators; (ii) enable scalability to high-resolution outputs via neural simulation in a low-dimensional latent space, coupled with anchored neural field decoders to predict high-fidelity outputs; (iii) enforce physics consistency by a novel divergence-free formulation. We show that AB-UPT yields state-of-the-art predictive accuracy of surface and volume fields on automotive CFD simulations ranging from 33 thousand up to 150 million mesh cells. Furthermore, our anchored neural field architecture enables the enforcement of hard physical constraints on the physics predictions without degradation in performance, exemplified by modeling divergence-free vorticity fields. Notably, the proposed models can be trained on a single GPU in less than a day and predict industry-standard surface and volume fields within seconds. Additionally, we show that the flexible design of our method enables neural simulation from a CAD geometry alone, omitting the need for costly CFD meshing procedures.

Social recommender systems (SocialRS) simultaneously leverage user-to-item interactions as well as user-to-user social relations for the task of generating item recommendations to users. Additionally exploiting social relations is clearly effective in understanding users' tastes due to the effects of homophily and social influence. For this reason, SocialRS has increasingly attracted attention. In particular, with the advance of Graph Neural Networks (GNN), many GNN-based SocialRS methods have been developed recently. Therefore, we conduct a comprehensive and systematic review of the literature on GNN-based SocialRS. In this survey, we first identify 80 papers on GNN-based SocialRS after annotating 2151 papers by following the PRISMA framework (Preferred Reporting Items for Systematic Reviews and Meta-Analysis). Then, we comprehensively review them in terms of their inputs and architectures to propose a novel taxonomy: (1) input taxonomy includes 5 groups of input type notations and 7 groups of input representation notations; (2) architecture taxonomy includes 8 groups of GNN encoder, 2 groups of decoder, and 12 groups of loss function notations. We classify the GNN-based SocialRS methods into several categories as per the taxonomy and describe their details. Furthermore, we summarize the benchmark datasets and metrics widely used to evaluate the GNN-based SocialRS methods. Finally, we conclude this survey by presenting some future research directions.

A primary challenge in using neural networks to approximate nonlinear dynamical systems governed by partial differential equations (PDEs) is transforming these systems into a suitable format, especially when dealing with non-linearizable dynamics or the need for infinite-dimensional spaces for linearization. This paper introduces DyMixOp, a novel neural operator framework for PDEs that integrates insights from complex dynamical systems to address this challenge. Grounded in inertial manifold theory, DyMixOp transforms infinite-dimensional nonlinear PDE dynamics into a finite-dimensional latent space, establishing a structured foundation that maintains essential nonlinear interactions and enhances physical interpretability. A key innovation is the Local-Global-Mixing (LGM) transformation, inspired by convection dynamics in turbulence. This transformation effectively captures both fine-scale details and nonlinear interactions, while mitigating spectral bias commonly found in existing neural operators. The framework is further strengthened by a dynamics-informed architecture that connects multiple LGM layers to approximate linear and nonlinear dynamics, reflecting the temporal evolution of dynamical systems. Experimental results across diverse PDE benchmarks demonstrate that DyMixOp achieves state-of-the-art performance, significantly reducing prediction errors, particularly in convection-dominated scenarios reaching up to 86.7\%, while maintaining computational efficiency and scalability.

Recommender systems increasingly aim to combine signals from both user reviews and purchase (or other interaction) behaviors. While user-written comments provide explicit insights about preferences, merging these textual representations from large language models (LLMs) with graph-based embeddings of user actions remains a challenging task. In this work, we propose a framework that employs both a Graph Neural Network (GNN)-based model and an LLM to produce review-aware representations, preserving review semantics while mitigating textual noise. Our approach utilizes a hybrid objective that balances user-item interactions against text-derived features, ensuring that user's both behavioral and linguistic signals are effectively captured. We evaluate this method on multiple datasets from diverse application domains, demonstrating consistent improvements over a baseline GNN-based recommender model. Notably, our model achieves significant gains in recommendation accuracy when review data is sparse or unevenly distributed. These findings highlight the importance of integrating LLM-driven textual feedback with GNN-derived user behavioral patterns to develop robust, context-aware recommender systems.

The 7-point checklist (7PCL) is a widely used diagnostic tool in dermoscopy for identifying malignant melanoma by assigning point values to seven specific attributes. However, the traditional 7PCL is limited to distinguishing between malignant melanoma and melanocytic Nevi, and falls short in scenarios where multiple skin diseases with appearances similar to melanoma coexist. To address this limitation, we propose a novel diagnostic framework that integrates a clinical knowledge-based topological graph (CKTG) with a gradient diagnostic strategy featuring a data-driven weighting system (GD-DDW). The CKTG captures both the internal and external relationships among the 7PCL attributes, while the GD-DDW emulates dermatologists' diagnostic processes, prioritizing visual observation before making predictions. Additionally, we introduce a multimodal feature extraction approach leveraging a dual-attention mechanism to enhance feature extraction through cross-modal interaction and unimodal collaboration. This method incorporates meta-information to uncover interactions between clinical data and image features, ensuring more accurate and robust predictions. Our approach, evaluated on the EDRA dataset, achieved an average AUC of 88.6%, demonstrating superior performance in melanoma detection and feature prediction. This integrated system provides data-driven benchmarks for clinicians, significantly enhancing the precision of melanoma diagnosis.

Implicit neural representations (INR) suffer from worsening spectral bias, which results in overly smooth solutions to the inverse problem. To deal with this problem, we propose a universal framework for processing inverse problems called High-Order Implicit Neural Representations (HOIN). By refining the traditional cascade structure to foster high-order interactions among features, HOIN enhances the model's expressive power and mitigates spectral bias through its neural tangent kernel's (NTK) strong diagonal properties, accelerating and optimizing inverse problem resolution. By analyzing the model's expression space, high-order derivatives, and the NTK matrix, we theoretically validate the feasibility of HOIN. HOIN realizes 1 to 3 dB improvements in most inverse problems, establishing a new state-of-the-art recovery quality and training efficiency, thus providing a new general paradigm for INR and paving the way for it to solve the inverse problem.

Within the complex neuroarchitecture of the brain, astrocytes play crucial roles in development, structure, and metabolism. These cells regulate neural activity through tripartite synapses, directly impacting cognitive processes such as learning and memory. Despite the growing recognition of astrocytes' significance, traditional Spiking Neural Network (SNN) models remain predominantly neuron-centric, overlooking the profound influence of astrocytes on neural dynamics. Inspired by these biological insights, we have developed an Astrocyte-Modulated Spiking Unit (AM-SU), an innovative framework that integrates neuron-astrocyte interactions into the computational paradigm, demonstrating wide applicability across various hardware platforms. Our Astrocyte-Modulated Spiking Neural Network (AstroSNN) exhibits exceptional performance in tasks involving memory retention and natural language generation, particularly in handling long-term dependencies and complex linguistic structures. The design of AstroSNN not only enhances its biological authenticity but also introduces novel computational dynamics, enabling more effective processing of complex temporal dependencies. Furthermore, AstroSNN shows low latency, high throughput, and reduced memory usage in practical applications, making it highly suitable for resource-constrained environments. By successfully integrating astrocytic dynamics into intelligent neural networks, our work narrows the gap between biological plausibility and neural modeling, laying the groundwork for future biologically-inspired neural computing research that includes both neurons and astrocytes.

The simulation of large-scale systems with complex electron interactions remains one of the greatest challenges for the atomistic modeling of materials. Although classical force fields often fail to describe the coupling between electronic states and ionic rearrangements, the more accurate ab-initio molecular dynamics suffers from computational complexity that prevents long-time and large-scale simulations, which are essential to study many technologically relevant phenomena, such as reactions, ion migrations, phase transformations, and degradation. In this work, we present the Crystal Hamiltonian Graph neural Network (CHGNet) as a novel machine-learning interatomic potential (MLIP), using a graph-neural-network-based force field to model a universal potential energy surface. CHGNet is pretrained on the energies, forces, stresses, and magnetic moments from the Materials Project Trajectory Dataset, which consists of over 10 years of density functional theory static and relaxation trajectories of sim 1.5 million inorganic structures. The explicit inclusion of magnetic moments enables CHGNet to learn and accurately represent the orbital occupancy of electrons, enhancing its capability to describe both atomic and electronic degrees of freedom. We demonstrate several applications of CHGNet in solid-state materials, including charge-informed molecular dynamics in Li_xMnO_2, the finite temperature phase diagram for Li_xFePO_4 and Li diffusion in garnet conductors. We critically analyze the significance of including charge information for capturing appropriate chemistry, and we provide new insights into ionic systems with additional electronic degrees of freedom that can not be observed by previous MLIPs.

Understanding the glassy nature of neural networks is pivotal both for theoretical and computational advances in Machine Learning and Theoretical Artificial Intelligence. Keeping the focus on dense associative Hebbian neural networks, the purpose of this paper is two-fold: at first we develop rigorous mathematical approaches to address properly a statistical mechanical picture of the phenomenon of {\em replica symmetry breaking} (RSB) in these networks, then -- deepening results stemmed via these routes -- we aim to inspect the {\em glassiness} that they hide. In particular, regarding the methodology, we provide two techniques: the former is an adaptation of the transport PDE to the case, while the latter is an extension of Guerra's interpolation breakthrough. Beyond coherence among the results, either in replica symmetric and in the one-step replica symmetry breaking level of description, we prove the Gardner's picture and we identify the maximal storage capacity by a ground-state analysis in the Baldi-Venkatesh high-storage regime. In the second part of the paper we investigate the glassy structure of these networks: in contrast with the replica symmetric scenario (RS), RSB actually stabilizes the spin-glass phase. We report huge differences w.r.t. the standard pairwise Hopfield limit: in particular, it is known that it is possible to express the free energy of the Hopfield neural network as a linear combination of the free energies of an hard spin glass (i.e. the Sherrington-Kirkpatrick model) and a soft spin glass (the Gaussian or "spherical" model). This is no longer true when interactions are more than pairwise (whatever the level of description, RS or RSB): for dense networks solely the free energy of the hard spin glass survives, proving a huge diversity in the underlying glassiness of associative neural networks.

We address the problem of detecting human-object interactions in images using graphical neural networks. Unlike conventional methods, where nodes send scaled but otherwise identical messages to each of their neighbours, we propose to condition messages between pairs of nodes on their spatial relationships, resulting in different messages going to neighbours of the same node. To this end, we explore various ways of applying spatial conditioning under a multi-branch structure. Through extensive experimentation we demonstrate the advantages of spatial conditioning for the computation of the adjacency structure, messages and the refined graph features. In particular, we empirically show that as the quality of the bounding boxes increases, their coarse appearance features contribute relatively less to the disambiguation of interactions compared to the spatial information. Our method achieves an mAP of 31.33% on HICO-DET and 54.2% on V-COCO, significantly outperforming state-of-the-art on fine-tuned detections.

Learning vector representations (aka. embeddings) of users and items lies at the core of modern recommender systems. Ranging from early matrix factorization to recently emerged deep learning based methods, existing efforts typically obtain a user's (or an item's) embedding by mapping from pre-existing features that describe the user (or the item), such as ID and attributes. We argue that an inherent drawback of such methods is that, the collaborative signal, which is latent in user-item interactions, is not encoded in the embedding process. As such, the resultant embeddings may not be sufficient to capture the collaborative filtering effect. In this work, we propose to integrate the user-item interactions -- more specifically the bipartite graph structure -- into the embedding process. We develop a new recommendation framework Neural Graph Collaborative Filtering (NGCF), which exploits the user-item graph structure by propagating embeddings on it. This leads to the expressive modeling of high-order connectivity in user-item graph, effectively injecting the collaborative signal into the embedding process in an explicit manner. We conduct extensive experiments on three public benchmarks, demonstrating significant improvements over several state-of-the-art models like HOP-Rec and Collaborative Memory Network. Further analysis verifies the importance of embedding propagation for learning better user and item representations, justifying the rationality and effectiveness of NGCF. Codes are available at https://github.com/xiangwang1223/neural_graph_collaborative_filtering.

Click-Through Rate prediction is an important task in recommender systems, which aims to estimate the probability of a user to click on a given item. Recently, many deep models have been proposed to learn low-order and high-order feature interactions from original features. However, since useful interactions are always sparse, it is difficult for DNN to learn them effectively under a large number of parameters. In real scenarios, artificial features are able to improve the performance of deep models (such as Wide & Deep Learning), but feature engineering is expensive and requires domain knowledge, making it impractical in different scenarios. Therefore, it is necessary to augment feature space automatically. In this paper, We propose a novel Feature Generation by Convolutional Neural Network (FGCNN) model with two components: Feature Generation and Deep Classifier. Feature Generation leverages the strength of CNN to generate local patterns and recombine them to generate new features. Deep Classifier adopts the structure of IPNN to learn interactions from the augmented feature space. Experimental results on three large-scale datasets show that FGCNN significantly outperforms nine state-of-the-art models. Moreover, when applying some state-of-the-art models as Deep Classifier, better performance is always achieved, showing the great compatibility of our FGCNN model. This work explores a novel direction for CTR predictions: it is quite useful to reduce the learning difficulties of DNN by automatically identifying important features.

In recent years, deep neural networks have yielded immense success on speech recognition, computer vision and natural language processing. However, the exploration of deep neural networks on recommender systems has received relatively less scrutiny. In this work, we strive to develop techniques based on neural networks to tackle the key problem in recommendation -- collaborative filtering -- on the basis of implicit feedback. Although some recent work has employed deep learning for recommendation, they primarily used it to model auxiliary information, such as textual descriptions of items and acoustic features of musics. When it comes to model the key factor in collaborative filtering -- the interaction between user and item features, they still resorted to matrix factorization and applied an inner product on the latent features of users and items. By replacing the inner product with a neural architecture that can learn an arbitrary function from data, we present a general framework named NCF, short for Neural network-based Collaborative Filtering. NCF is generic and can express and generalize matrix factorization under its framework. To supercharge NCF modelling with non-linearities, we propose to leverage a multi-layer perceptron to learn the user-item interaction function. Extensive experiments on two real-world datasets show significant improvements of our proposed NCF framework over the state-of-the-art methods. Empirical evidence shows that using deeper layers of neural networks offers better recommendation performance.

Large Language Models (LLMs) are becoming integral to modern software development workflows, assisting developers with code generation, API explanation, and iterative problem-solving through natural language conversations. Despite widespread adoption, there is limited understanding of how developers interact with LLMs in practice and how these conversational dynamics influence task outcomes, code quality, and software engineering workflows. To address this, we leverage CodeChat, a large dataset comprising 82,845 real-world developer-LLM conversations, containing 368,506 code snippets generated across over 20 programming languages, derived from the WildChat dataset. We find that LLM responses are substantially longer than developer prompts, with a median token-length ratio of 14:1. Multi-turn conversations account for 68% of the dataset and often evolve due to shifting requirements, incomplete prompts, or clarification requests. Topic analysis identifies web design (9.6% of conversations) and neural network training (8.7% of conversations) as the most frequent LLM-assisted tasks. Evaluation across five languages (i.e., Python, JavaScript, C++, Java, and C#) reveals prevalent and language-specific issues in LLM-generated code: generated Python and JavaScript code often include undefined variables (83.4% and 75.3% of code snippets, respectively); Java code lacks required comments (75.9%); C++ code frequently omits headers (41.1%) and C# code shows unresolved namespaces (49.2%). During a conversation, syntax and import errors persist across turns; however, documentation quality in Java improves by up to 14.7%, and import handling in Python improves by 3.7% over 5 turns. Prompts that point out mistakes in code generated in prior turns and explicitly request a fix are most effective for resolving errors.

Real-time assessment of near-term Air Traffic Controller (ATCO) task demand is a critical challenge in an increasingly crowded airspace, as existing complexity metrics often fail to capture nuanced operational drivers beyond simple aircraft counts. This work introduces an interpretable Graph Neural Network (GNN) framework to address this gap. Our attention-based model predicts the number of upcoming clearances, the instructions issued to aircraft by ATCOs, from interactions within static traffic scenarios. Crucially, we derive an interpretable, per-aircraft task demand score by systematically ablating aircraft and measuring the impact on the model's predictions. Our framework significantly outperforms an ATCO-inspired heuristic and is a more reliable estimator of scenario complexity than established baselines. The resulting tool can attribute task demand to specific aircraft, offering a new way to analyse and understand the drivers of complexity for applications in controller training and airspace redesign.

Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs are mainly good at leveraging short-range interactions (SRI) but struggle to capture long-range interactions (LRI), both of which are crucial for determining molecular properties. To tackle this issue, we propose a method that implicitly projects all original atoms into a few Neural Atoms, which abstracts the collective information of atomic groups within a molecule. Specifically, we explicitly exchange the information among neural atoms and project them back to the atoms' representations as an enhancement. With this mechanism, neural atoms establish the communication channels among distant nodes, effectively reducing the interaction scope of arbitrary node pairs into a single hop. To provide an inspection of our method from a physical perspective, we reveal its connection with the traditional LRI calculation method, Ewald Summation. We conduct extensive experiments on three long-range graph benchmarks, covering both graph-level and link-level tasks on molecular graphs. We empirically justify that our method can be equipped with an arbitrary GNN and help to capture LRI.

Graph neural network (GNN) potentials such as SchNet improve the accuracy and transferability of molecular dynamics (MD) simulation by learning many-body interactions, but remain slower than classical force fields due to fragmented kernels and memory-bound pipelines that underutilize GPUs. We show that a missing principle is making GNN-MD IO-aware, carefully accounting for reads and writes between GPU high-bandwidth memory (HBM) and on-chip SRAM. We present FlashSchNet, an efficient and accurate IO-aware SchNet-style GNN-MD framework built on four techniques: (1) flash radial basis, which fuses pairwise distance computation, Gaussian basis expansion, and cosine envelope into a single tiled pass, computing each distance once and reusing it across all basis functions; (2) flash message passing, which fuses cutoff, neighbor gather, filter multiplication, and reduction to avoid materializing edge tensors in HBM; (3) flash aggregation, which reformulates scatter-add via CSR segment reduce, reducing atomic writes by a factor of feature dimension and enabling contention-free accumulation in both forward and backward passes; (4) channel-wise 16-bit quantization that exploits the low per-channel dynamic range in SchNet MLP weights to further improve throughput with negligible accuracy loss. On a single NVIDIA RTX PRO 6000, FlashSchNet achieves 1000 ns/day aggregate simulation throughput over 64 parallel replicas on coarse-grained (CG) protein containing 269 beads (6.5x faster than CGSchNet baseline with 80% reduction of peak memory), surpassing classical force fields (e.g. MARTINI) while retaining SchNet-level accuracy and transferability.

The advent of single-cell technology has significantly improved our understanding of cellular states and subpopulations in various tissues under normal and diseased conditions by employing data-driven approaches such as clustering and trajectory inference. However, these methods consider cells as independent data points of population distributions. With spatial transcriptomics, we can represent cellular organization, along with dynamic cell-cell interactions that lead to changes in cell state. Still, key computational advances are necessary to enable the data-driven learning of such complex interactive cellular dynamics. While agent-based modeling (ABM) provides a powerful framework, traditional approaches rely on handcrafted rules derived from domain knowledge rather than data-driven approaches. To address this, we introduce Spatio Temporal Agent-Based Graph Evolution Dynamics(STAGED) integrating ABM with deep learning to model intercellular communication, and its effect on the intracellular gene regulatory network. Using graph ODE networks (GDEs) with shared weights per cell type, our approach represents genes as vertices and interactions as directed edges, dynamically learning their strengths through a designed attention mechanism. Trained to match continuous trajectories of simulated as well as inferred trajectories from spatial transcriptomics data, the model captures both intercellular and intracellular interactions, enabling a more adaptive and accurate representation of cellular dynamics.

The deep learning recipe of casting real-world problems as mathematical optimisation and tackling the optimisation by training deep neural networks using gradient-based optimisation has undoubtedly proven to be a fruitful one. The understanding behind why deep learning works, however, has lagged behind its practical significance. We aim to make steps towards an improved understanding of deep learning with a focus on optimisation and model regularisation. We start by investigating gradient descent (GD), a discrete-time algorithm at the basis of most popular deep learning optimisation algorithms. Understanding the dynamics of GD has been hindered by the presence of discretisation drift, the numerical integration error between GD and its often studied continuous-time counterpart, the negative gradient flow (NGF). To add to the toolkit available to study GD, we derive novel continuous-time flows that account for discretisation drift. Unlike the NGF, these new flows can be used to describe learning rate specific behaviours of GD, such as training instabilities observed in supervised learning and two-player games. We then translate insights from continuous time into mitigation strategies for unstable GD dynamics, by constructing novel learning rate schedules and regularisers that do not require additional hyperparameters. Like optimisation, smoothness regularisation is another pillar of deep learning's success with wide use in supervised learning and generative modelling. Despite their individual significance, the interactions between smoothness regularisation and optimisation have yet to be explored. We find that smoothness regularisation affects optimisation across multiple deep learning domains, and that incorporating smoothness regularisation in reinforcement learning leads to a performance boost that can be recovered using adaptions to optimisation methods.

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in graphs such as large conjugated molecules, and social networks due to oversmoothing and oversquashing. Although Spectral GNNs and traditional neural networks such as recurrent neural networks and transformers mitigate these challenges, they often lack generalizability, or fail to capture detailed structural relationships or symmetries in the data. To address these concerns, we introduce Matrix Function Neural Networks (MFNs), a novel architecture that parameterizes non-local interactions through analytic matrix equivariant functions. Employing resolvent expansions offers a straightforward implementation and the potential for linear scaling with system size. The MFN architecture achieves stateof-the-art performance in standard graph benchmarks, such as the ZINC and TU datasets, and is able to capture intricate non-local interactions in quantum systems, paving the way to new state-of-the-art force fields.

Quantum Machine Learning (QML) has come into the limelight due to the exceptional computational abilities of quantum computers. With the promises of near error-free quantum computers in the not-so-distant future, it is important that the effect of multi-qubit interactions on quantum neural networks is studied extensively. This paper introduces a Quantum Convolutional Network with novel Interaction layers exploiting three-qubit interactions, while studying the network's expressibility and entangling capability, for classifying both image and one-dimensional data. The proposed approach is tested on three publicly available datasets namely MNIST, Fashion MNIST, and Iris datasets, flexible in performing binary and multiclass classifications, and is found to supersede the performance of existing state-of-the-art methods.

Hypergraphs are a powerful abstraction for representing higher-order interactions between entities of interest. To exploit these relationships in making downstream predictions, a variety of hypergraph neural network architectures have recently been proposed, in large part building upon precursors from the more traditional graph neural network (GNN) literature. Somewhat differently, in this paper we begin by presenting an expressive family of parameterized, hypergraph-regularized energy functions. We then demonstrate how minimizers of these energies effectively serve as node embeddings that, when paired with a parameterized classifier, can be trained end-to-end via a supervised bilevel optimization process. Later, we draw parallels between the implicit architecture of the predictive models emerging from the proposed bilevel hypergraph optimization, and existing GNN architectures in common use. Empirically, we demonstrate state-of-the-art results on various hypergraph node classification benchmarks. Code is available at https://github.com/yxzwang/PhenomNN.

Deep neural networks (DNN) can approximate value functions or policies for reinforcement learning, which makes the reinforcement learning algorithms more powerful. However, some DNNs, such as convolutional neural networks (CNN), cannot extract enough information or take too long to obtain enough features from the inputs under specific circumstances of reinforcement learning. For example, the input data of Google Research Football, a reinforcement learning environment which trains agents to play football, is the small map of players' locations. The information is contained not only in the coordinates of players, but also in the relationships between different players. CNNs can neither extract enough information nor take too long to train. To address this issue, this paper proposes a deep q-learning network (DQN) with a graph neural network (GNN) as its model. The GNN transforms the input data into a graph which better represents the football players' locations so that it extracts more information of the interactions between different players. With two GNNs to approximate its local and target value functions, this DQN allows players to learn from their experience by using value functions to see the prospective value of each intended action. The proposed model demonstrated the power of GNN in the football game by outperforming other DRL models with significantly fewer steps.

As the intermediate level task connecting image captioning and object detection, visual relationship detection started to catch researchers' attention because of its descriptive power and clear structure. It detects the objects and captures their pair-wise interactions with a subject-predicate-object triplet, e.g. person-ride-horse. In this paper, each visual relationship is considered as a phrase with three components. We formulate the visual relationship detection as three inter-connected recognition problems and propose a Visual Phrase guided Convolutional Neural Network (ViP-CNN) to address them simultaneously. In ViP-CNN, we present a Phrase-guided Message Passing Structure (PMPS) to establish the connection among relationship components and help the model consider the three problems jointly. Corresponding non-maximum suppression method and model training strategy are also proposed. Experimental results show that our ViP-CNN outperforms the state-of-art method both in speed and accuracy. We further pretrain ViP-CNN on our cleansed Visual Genome Relationship dataset, which is found to perform better than the pretraining on the ImageNet for this task.

To achieve human-level dexterity, robots must infer spatial awareness from multimodal sensing to reason over contact interactions. During in-hand manipulation of novel objects, such spatial awareness involves estimating the object's pose and shape. The status quo for in-hand perception primarily employs vision, and restricts to tracking a priori known objects. Moreover, visual occlusion of objects in-hand is imminent during manipulation, preventing current systems to push beyond tasks without occlusion. We combine vision and touch sensing on a multi-fingered hand to estimate an object's pose and shape during in-hand manipulation. Our method, NeuralFeels, encodes object geometry by learning a neural field online and jointly tracks it by optimizing a pose graph problem. We study multimodal in-hand perception in simulation and the real-world, interacting with different objects via a proprioception-driven policy. Our experiments show final reconstruction F-scores of 81% and average pose drifts of 4.7,mm, further reduced to 2.3,mm with known CAD models. Additionally, we observe that under heavy visual occlusion we can achieve up to 94% improvements in tracking compared to vision-only methods. Our results demonstrate that touch, at the very least, refines and, at the very best, disambiguates visual estimates during in-hand manipulation. We release our evaluation dataset of 70 experiments, FeelSight, as a step towards benchmarking in this domain. Our neural representation driven by multimodal sensing can serve as a perception backbone towards advancing robot dexterity. Videos can be found on our project website https://suddhu.github.io/neural-feels/

Temporal graphs are widely used to model dynamic systems with time-varying interactions. In real-world scenarios, the underlying mechanisms of generating future interactions in dynamic systems are typically governed by a set of recurring substructures within the graph, known as temporal motifs. Despite the success and prevalence of current temporal graph neural networks (TGNN), it remains uncertain which temporal motifs are recognized as the significant indications that trigger a certain prediction from the model, which is a critical challenge for advancing the explainability and trustworthiness of current TGNNs. To address this challenge, we propose a novel approach, called Temporal Motifs Explainer (TempME), which uncovers the most pivotal temporal motifs guiding the prediction of TGNNs. Derived from the information bottleneck principle, TempME extracts the most interaction-related motifs while minimizing the amount of contained information to preserve the sparsity and succinctness of the explanation. Events in the explanations generated by TempME are verified to be more spatiotemporally correlated than those of existing approaches, providing more understandable insights. Extensive experiments validate the superiority of TempME, with up to 8.21% increase in terms of explanation accuracy across six real-world datasets and up to 22.96% increase in boosting the prediction Average Precision of current TGNNs.

Code classification is a difficult issue in program understanding and automatic coding. Due to the elusive syntax and complicated semantics in programs, most existing studies use techniques based on abstract syntax tree (AST) and graph neural network (GNN) to create code representations for code classification. These techniques utilize the structure and semantic information of the code, but they only take into account pairwise associations and neglect the high-order correlations that already exist between nodes in the AST, which may result in the loss of code structural information. On the other hand, while a general hypergraph can encode high-order data correlations, it is homogeneous and undirected which will result in a lack of semantic and structural information such as node types, edge types, and directions between child nodes and parent nodes when modeling AST. In this study, we propose to represent AST as a heterogeneous directed hypergraph (HDHG) and process the graph by heterogeneous directed hypergraph neural network (HDHGN) for code classification. Our method improves code understanding and can represent high-order data correlations beyond paired interactions. We assess heterogeneous directed hypergraph neural network (HDHGN) on public datasets of Python and Java programs. Our method outperforms previous AST-based and GNN-based methods, which demonstrates the capability of our model.

Effective interaction modeling and behavior prediction of dynamic agents play a significant role in interactive motion planning for autonomous robots. Although existing methods have improved prediction accuracy, few research efforts have been devoted to enhancing prediction model interpretability and out-of-distribution (OOD) generalizability. This work addresses these two challenging aspects by designing a variational auto-encoder framework that integrates graph-based representations and time-sequence models to efficiently capture spatio-temporal relations between interactive agents and predict their dynamics. Our model infers dynamic interaction graphs in a latent space augmented with interpretable edge features that characterize the interactions. Moreover, we aim to enhance model interpretability and performance in OOD scenarios by disentangling the latent space of edge features, thereby strengthening model versatility and robustness. We validate our approach through extensive experiments on both simulated and real-world datasets. The results show superior performance compared to existing methods in modeling spatio-temporal relations, motion prediction, and identifying time-invariant latent features.

We propose a neural physics system for real-time, interactive fluid simulations. Traditional physics-based methods, while accurate, are computationally intensive and suffer from latency issues. Recent machine-learning methods reduce computational costs while preserving fidelity; yet most still fail to satisfy the latency constraints for real-time use and lack support for interactive applications. To bridge this gap, we introduce a novel hybrid method that integrates numerical simulation, neural physics, and generative control. Our neural physics jointly pursues low-latency simulation and high physical fidelity by employing a fallback safeguard to classical numerical solvers. Furthermore, we develop a diffusion-based controller that is trained using a reverse modeling strategy to generate external dynamic force fields for fluid manipulation. Our system demonstrates robust performance across diverse 2D/3D scenarios, material types, and obstacle interactions, achieving real-time simulations at high frame rates (11~29% latency) while enabling fluid control guided by user-friendly freehand sketches. We present a significant step towards practical, controllable, and physically plausible fluid simulations for real-time interactive applications. We promise to release both models and data upon acceptance.

This paper introduces a novel mobile phone control architecture, termed ``app agents", for efficient interactions and controls across various Android apps. The proposed Lightweight Multi-modal App Control (LiMAC) takes as input a textual goal and a sequence of past mobile observations, such as screenshots and corresponding UI trees, to generate precise actions. To address the computational constraints inherent to smartphones, within LiMAC, we introduce a small Action Transformer (AcT) integrated with a fine-tuned vision-language model (VLM) for real-time decision-making and task execution. We evaluate LiMAC on two open-source mobile control datasets, demonstrating the superior performance of our small-form-factor approach against fine-tuned versions of open-source VLMs, such as Florence2 and Qwen2-VL. It also significantly outperforms prompt engineering baselines utilising closed-source foundation models like GPT-4o. More specifically, LiMAC increases the overall action accuracy by up to 19% compared to fine-tuned VLMs, and up to 42% compared to prompt-engineering baselines.

We present NNN, an experimental Transformer-based neural network approach to marketing measurement. Unlike Marketing Mix Models (MMMs) which rely on scalar inputs and parametric decay functions, NNN uses rich embeddings to capture both quantitative and qualitative aspects of marketing and organic channels (e.g., search queries, ad creatives). This, combined with its attention mechanism, potentially enables NNN to model complex interactions, capture long-term effects, and improve sales attribution accuracy. We show that L1 regularization permits the use of such expressive models in typical data-constrained settings. Evaluating NNN on simulated and real-world data demonstrates its efficacy, particularly through considerable improvement in predictive power. In addition to marketing measurement, the NNN framework can provide valuable, complementary insights through model probing, such as evaluating keyword or creative effectiveness.

The abundance of data has given machine learning considerable momentum in natural sciences and engineering, though modeling of physical processes is often difficult. A particularly tough problem is the efficient representation of geometric boundaries. Triangularized geometric boundaries are well understood and ubiquitous in engineering applications. However, it is notoriously difficult to integrate them into machine learning approaches due to their heterogeneity with respect to size and orientation. In this work, we introduce an effective theory to model particle-boundary interactions, which leads to our new Boundary Graph Neural Networks (BGNNs) that dynamically modify graph structures to obey boundary conditions. The new BGNNs are tested on complex 3D granular flow processes of hoppers, rotating drums and mixers, which are all standard components of modern industrial machinery but still have complicated geometry. BGNNs are evaluated in terms of computational efficiency as well as prediction accuracy of particle flows and mixing entropies. BGNNs are able to accurately reproduce 3D granular flows within simulation uncertainties over hundreds of thousands of simulation timesteps. Most notably, in our experiments, particles stay within the geometric objects without using handcrafted conditions or restrictions.

Long-range dependencies are critical for effective graph representation learning, yet most existing datasets focus on small graphs tailored to inductive tasks, offering limited insight into long-range interactions. Current evaluations primarily compare models employing global attention (e.g., graph transformers) with those using local neighborhood aggregation (e.g., message-passing neural networks) without a direct measurement of long-range dependency. In this work, we introduce City-Networks, a novel large-scale transductive learning dataset derived from real-world city roads. This dataset features graphs with over 10^5 nodes and significantly larger diameters than those in existing benchmarks, naturally embodying long-range information. We annotate the graphs using an eccentricity-based approach, ensuring that the classification task inherently requires information from distant nodes. Furthermore, we propose a model-agnostic measurement based on the Jacobians of neighbors from distant hops, offering a principled quantification of long-range dependencies. Finally, we provide theoretical justifications for both our dataset design and the proposed measurement - particularly by focusing on over-smoothing and influence score dilution - which establishes a robust foundation for further exploration of long-range interactions in graph neural networks.

We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and the neural network potential is optimized to match the corresponding equilibrium potential at every intermediate time-step. Once the interpolating potentials and samples are well-aligned, the free-energy difference can be estimated using (neural) thermodynamic integration. To target molecular systems, we simultaneously couple Lennard-Jones and electrostatic interactions and model the rigid-body rotation of molecules. We report accurate results for several benchmark systems: a Lennard-Jones particle in a Lennard-Jones fluid, as well as the insertion of both water and methane solutes in a water solvent at atomistic resolution using a simple three-body neural-network potential.

Existing neural operator architectures face challenges when solving multiphysics problems with coupled partial differential equations (PDEs) due to complex geometries, interactions between physical variables, and the limited amounts of high-resolution training data. To address these issues, we propose Codomain Attention Neural Operator (CoDA-NO), which tokenizes functions along the codomain or channel space, enabling self-supervised learning or pretraining of multiple PDE systems. Specifically, we extend positional encoding, self-attention, and normalization layers to function spaces. CoDA-NO can learn representations of different PDE systems with a single model. We evaluate CoDA-NO's potential as a backbone for learning multiphysics PDEs over multiple systems by considering few-shot learning settings. On complex downstream tasks with limited data, such as fluid flow simulations, fluid-structure interactions, and Rayleigh-B\'enard convection, we found CoDA-NO to outperform existing methods by over 36%.

By combining voice and touch interactions, multimodal interfaces can surpass the efficiency of either modality alone. Traditional multimodal frameworks require laborious developer work to support rich multimodal commands where the user's multimodal command involves possibly exponential combinations of actions/function invocations. This paper presents ReactGenie, a programming framework that better separates multimodal input from the computational model to enable developers to create efficient and capable multimodal interfaces with ease. ReactGenie translates multimodal user commands into NLPL (Natural Language Programming Language), a programming language we created, using a neural semantic parser based on large-language models. The ReactGenie runtime interprets the parsed NLPL and composes primitives in the computational model to implement complex user commands. As a result, ReactGenie allows easy implementation and unprecedented richness in commands for end-users of multimodal apps. Our evaluation showed that 12 developers can learn and build a nontrivial ReactGenie application in under 2.5 hours on average. In addition, compared with a traditional GUI, end-users can complete tasks faster and with less task load using ReactGenie apps.

We introduce HOSNeRF, a novel 360{\deg} free-viewpoint rendering method that reconstructs neural radiance fields for dynamic human-object-scene from a single monocular in-the-wild video. Our method enables pausing the video at any frame and rendering all scene details (dynamic humans, objects, and backgrounds) from arbitrary viewpoints. The first challenge in this task is the complex object motions in human-object interactions, which we tackle by introducing the new object bones into the conventional human skeleton hierarchy to effectively estimate large object deformations in our dynamic human-object model. The second challenge is that humans interact with different objects at different times, for which we introduce two new learnable object state embeddings that can be used as conditions for learning our human-object representation and scene representation, respectively. Extensive experiments show that HOSNeRF significantly outperforms SOTA approaches on two challenging datasets by a large margin of 40% ~ 50% in terms of LPIPS. The code, data, and compelling examples of 360{\deg} free-viewpoint renderings from single videos will be released in https://showlab.github.io/HOSNeRF.

We present a neural flow wavefunction, Gauge-Fermion FlowNet, and use it to simulate 2+1D lattice compact quantum electrodynamics with finite density dynamical fermions. The gauge field is represented by a neural network which parameterizes a discretized flow-based transformation of the amplitude while the fermionic sign structure is represented by a neural net backflow. This approach directly represents the U(1) degree of freedom without any truncation, obeys Guass's law by construction, samples autoregressively avoiding any equilibration time, and variationally simulates Gauge-Fermion systems with sign problems accurately. In this model, we investigate confinement and string breaking phenomena in different fermion density and hopping regimes. We study the phase transition from the charge crystal phase to the vacuum phase at zero density, and observe the phase seperation and the net charge penetration blocking effect under magnetic interaction at finite density. In addition, we investigate a magnetic phase transition due to the competition effect between the kinetic energy of fermions and the magnetic energy of the gauge field. With our method, we further note potential differences on the order of the phase transitions between a continuous U(1) system and one with finite truncation. Our state-of-the-art neural network approach opens up new possibilities to study different gauge theories coupled to dynamical matter in higher dimensions.

We address the challenge of developing a generalizable neural tracking controller for dexterous manipulation from human references. This controller aims to manage a dexterous robot hand to manipulate diverse objects for various purposes defined by kinematic human-object interactions. Developing such a controller is complicated by the intricate contact dynamics of dexterous manipulation and the need for adaptivity, generalizability, and robustness. Current reinforcement learning and trajectory optimization methods often fall short due to their dependence on task-specific rewards or precise system models. We introduce an approach that curates large-scale successful robot tracking demonstrations, comprising pairs of human references and robot actions, to train a neural controller. Utilizing a data flywheel, we iteratively enhance the controller's performance, as well as the number and quality of successful tracking demonstrations. We exploit available tracking demonstrations and carefully integrate reinforcement learning and imitation learning to boost the controller's performance in dynamic environments. At the same time, to obtain high-quality tracking demonstrations, we individually optimize per-trajectory tracking by leveraging the learned tracking controller in a homotopy optimization method. The homotopy optimization, mimicking chain-of-thought, aids in solving challenging trajectory tracking problems to increase demonstration diversity. We showcase our success by training a generalizable neural controller and evaluating it in both simulation and real world. Our method achieves over a 10% improvement in success rates compared to leading baselines. The project website with animated results is available at https://meowuu7.github.io/DexTrack/.

In an era of information explosion, recommender systems are vital tools to deliver personalized recommendations for users. The key of recommender systems is to forecast users' future behaviors based on previous user-item interactions. Due to their strong expressive power of capturing high-order connectivities in user-item interaction data, recent years have witnessed a rising interest in leveraging Graph Neural Networks (GNNs) to boost the prediction performance of recommender systems. Nonetheless, classic Matrix Factorization (MF) and Deep Neural Network (DNN) approaches still play an important role in real-world large-scale recommender systems due to their scalability advantages. Despite the existence of GNN-acceleration solutions, it remains an open question whether GNN-based recommender systems can scale as efficiently as classic MF and DNN methods. In this paper, we propose a Linear-Time Graph Neural Network (LTGNN) to scale up GNN-based recommender systems to achieve comparable scalability as classic MF approaches while maintaining GNNs' powerful expressiveness for superior prediction accuracy. Extensive experiments and ablation studies are presented to validate the effectiveness and scalability of the proposed algorithm. Our implementation based on PyTorch is available.

Climate-economic modeling under uncertainty presents significant computational challenges that may limit policymakers' ability to address climate change effectively. This paper explores neural network-based approaches for solving high-dimensional optimal control problems arising from models that incorporate ambiguity aversion in climate mitigation decisions. We develop a continuous-time endogenous-growth economic model that accounts for multiple mitigation pathways, including emission-free capital and carbon intensity reductions. Given the inherent complexity and high dimensionality of these models, traditional numerical methods become computationally intractable. We benchmark several neural network architectures against finite-difference generated solutions, evaluating their ability to capture the dynamic interactions between uncertainty, technology transitions, and optimal climate policy. Our findings demonstrate that appropriate neural architecture selection significantly impacts both solution accuracy and computational efficiency when modeling climate-economic systems under uncertainty. These methodological advances enable more sophisticated modeling of climate policy decisions, allowing for better representation of technology transitions and uncertainty-critical elements for developing effective mitigation strategies in the face of climate change.

Eliciting information to reduce uncertainty about latent group-level properties from surveys and other collective assessments requires allocating limited questioning effort under real costs and missing data. Although large language models enable adaptive, multi-turn interactions in natural language, most existing elicitation methods optimize what to ask with a fixed respondent pool, and do not adapt respondent selection or leverage population structure when responses are partial or incomplete. To address this gap, we study adaptive group elicitation, a multi-round setting where an agent adaptively selects both questions and respondents under explicit query and participation budgets. We propose a theoretically grounded framework that combines (i) an LLM-based expected information gain objective for scoring candidate questions with (ii) heterogeneous graph neural network propagation that aggregates observed responses and participant attributes to impute missing responses and guide per-round respondent selection. This closed-loop procedure queries a small, informative subset of individuals while inferring population-level responses via structured similarity. Across three real-world opinion datasets, our method consistently improves population-level response prediction under constrained budgets, including a >12% relative gain on CES at a 10% respondent budget.

Modeling the dynamics of deformable objects is challenging due to their diverse physical properties and the difficulty of estimating states from limited visual information. We address these challenges with a neural dynamics framework that combines object particles and spatial grids in a hybrid representation. Our particle-grid model captures global shape and motion information while predicting dense particle movements, enabling the modeling of objects with varied shapes and materials. Particles represent object shapes, while the spatial grid discretizes the 3D space to ensure spatial continuity and enhance learning efficiency. Coupled with Gaussian Splattings for visual rendering, our framework achieves a fully learning-based digital twin of deformable objects and generates 3D action-conditioned videos. Through experiments, we demonstrate that our model learns the dynamics of diverse objects -- such as ropes, cloths, stuffed animals, and paper bags -- from sparse-view RGB-D recordings of robot-object interactions, while also generalizing at the category level to unseen instances. Our approach outperforms state-of-the-art learning-based and physics-based simulators, particularly in scenarios with limited camera views. Furthermore, we showcase the utility of our learned models in model-based planning, enabling goal-conditioned object manipulation across a range of tasks. The project page is available at https://kywind.github.io/pgnd .

Generalizable NeRF can directly synthesize novel views across new scenes, eliminating the need for scene-specific retraining in vanilla NeRF. A critical enabling factor in these approaches is the extraction of a generalizable 3D representation by aggregating source-view features. In this paper, we propose an Entangled View-Epipolar Information Aggregation method dubbed EVE-NeRF. Different from existing methods that consider cross-view and along-epipolar information independently, EVE-NeRF conducts the view-epipolar feature aggregation in an entangled manner by injecting the scene-invariant appearance continuity and geometry consistency priors to the aggregation process. Our approach effectively mitigates the potential lack of inherent geometric and appearance constraint resulting from one-dimensional interactions, thus further boosting the 3D representation generalizablity. EVE-NeRF attains state-of-the-art performance across various evaluation scenarios. Extensive experiments demonstate that, compared to prevailing single-dimensional aggregation, the entangled network excels in the accuracy of 3D scene geometry and appearance reconstruction.Our project page is https://github.com/tatakai1/EVENeRF.

The paper copes with the task of automatic assessment of second language proficiency from the language learners' spoken responses to test prompts. The task has significant relevance to the field of computer assisted language learning. The approach presented in the paper relies on two separate modules: (1) an automatic speech recognition system that yields text transcripts of the spoken interactions involved, and (2) a multiple classifier system based on deep learners that ranks the transcripts into proficiency classes. Different deep neural network architectures (both feed-forward and recurrent) are specialized over diverse representations of the texts in terms of: a reference grammar, the outcome of probabilistic language models, several word embeddings, and two bag-of-word models. Combination of the individual classifiers is realized either via a probabilistic pseudo-joint model, or via a neural mixture of experts. Using the data of the third Spoken CALL Shared Task challenge, the highest values to date were obtained in terms of three popular evaluation metrics.

Intracranial recordings have opened a unique opportunity to simultaneously measure activity across multiregional networks in the human brain. Recent works have focused on developing transformer-based neurofoundation models of such recordings that can generalize across subjects and datasets. However, these recordings exhibit highly complex spatiotemporal interactions across diverse spatial scales, from the single-channel scale to the scale of brain regions. As such, there remain critical open questions regarding how best to encode spatial information and how to design self-supervision tasks that enable the learning of brain network patterns and enhance downstream decoding performance using such high-dimensional, multiregional recordings. To allow for exploring these questions, we propose a new spatiotemporal transformer model of multiregional neural activity and a corresponding self-supervised masked latent reconstruction task, designed to enable flexibility in the spatial scale used for token encoding and masking. Applying this model on publicly available multiregional intracranial electrophysiology (iEEG) data, we demonstrate that adjusting the spatial scale for both token encoding and masked reconstruction significantly impacts downstream decoding. Further, we find that spatial encoding at larger scales than channel-level encoding, which is commonly used in existing iEEG transformer models, improves downstream decoding performance. Finally, we demonstrate that our method allows for region-level token encoding while also maintaining accurate channel-level neural reconstruction. Taken together, our modeling framework enables exploration of the spatial scales used for token encoding and masking, reveals their importance towards self-supervised pretraining of neurofoundation models of multiregional human brain activity, and enhances downstream decoding performance.

Existing feature filters rely on statistical pair-wise dependence metrics to model feature-target relationships, but this approach may fail when the target depends on higher-order feature interactions rather than individual contributions. We introduce Mutual Information Neural Estimation Regularized Vetting Algorithm (MINERVA), a novel approach to supervised feature selection based on neural estimation of mutual information between features and targets. We paramaterize the approximation of mutual information with neural networks and perform feature selection using a carefully designed loss function augmented with sparsity-inducing regularizers. Our method is implemented in a two-stage process to decouple representation learning from feature selection, ensuring better generalization and a more accurate expression of feature importance. We present examples of ubiquitous dependency structures that are rarely captured in literature and show that our proposed method effectively captures these complex feature-target relationships by evaluating feature subsets as an ensemble. Experimental results on synthetic and real-life fraud datasets demonstrate the efficacy of our method and its ability to perform exact solutions.

Neural Radiance Field (NeRF) based rendering has attracted growing attention thanks to its state-of-the-art (SOTA) rendering quality and wide applications in Augmented and Virtual Reality (AR/VR). However, immersive real-time (> 30 FPS) NeRF based rendering enabled interactions are still limited due to the low achievable throughput on AR/VR devices. To this end, we first profile SOTA efficient NeRF algorithms on commercial devices and identify two primary causes of the aforementioned inefficiency: (1) the uniform point sampling and (2) the dense accesses and computations of the required embeddings in NeRF. Furthermore, we propose RT-NeRF, which to the best of our knowledge is the first algorithm-hardware co-design acceleration of NeRF. Specifically, on the algorithm level, RT-NeRF integrates an efficient rendering pipeline for largely alleviating the inefficiency due to the commonly adopted uniform point sampling method in NeRF by directly computing the geometry of pre-existing points. Additionally, RT-NeRF leverages a coarse-grained view-dependent computing ordering scheme for eliminating the (unnecessary) processing of invisible points. On the hardware level, our proposed RT-NeRF accelerator (1) adopts a hybrid encoding scheme to adaptively switch between a bitmap- or coordinate-based sparsity encoding format for NeRF's sparse embeddings, aiming to maximize the storage savings and thus reduce the required DRAM accesses while supporting efficient NeRF decoding; and (2) integrates both a dual-purpose bi-direction adder & search tree and a high-density sparse search unit to coordinate the two aforementioned encoding formats. Extensive experiments on eight datasets consistently validate the effectiveness of RT-NeRF, achieving a large throughput improvement (e.g., 9.7x - 3,201x) while maintaining the rendering quality as compared with SOTA efficient NeRF solutions.

Recent sequential recommendation models rely increasingly on consecutive short-term user-item interaction sequences to model user interests. These approaches have, however, raised concerns about both short- and long-term interests. (1) {\it short-term}: interaction sequences may not result from a monolithic interest, but rather from several intertwined interests, even within a short period of time, resulting in their failures to model skip behaviors; (2) {\it long-term}: interaction sequences are primarily observed sparsely at discrete intervals, other than consecutively over the long run. This renders difficulty in inferring long-term interests, since only discrete interest representations can be derived, without taking into account interest dynamics across sequences. In this study, we address these concerns by learning (1) multi-scale representations of short-term interests; and (2) dynamics-aware representations of long-term interests. To this end, we present an Interest Dynamics modeling framework using generative Neural Processes, coined IDNP, to model user interests from a functional perspective. IDNP learns a global interest function family to define each user's long-term interest as a function instantiation, manifesting interest dynamics through function continuity. Specifically, IDNP first encodes each user's short-term interactions into multi-scale representations, which are then summarized as user context. By combining latent global interest with user context, IDNP then reconstructs long-term user interest functions and predicts interactions at upcoming query timestep. Moreover, IDNP can model such interest functions even when interaction sequences are limited and non-consecutive. Extensive experiments on four real-world datasets demonstrate that our model outperforms state-of-the-arts on various evaluation metrics.

Polynomial neural networks (PNNs) have been recently shown to be particularly effective at image generation and face recognition, where high-frequency information is critical. Previous studies have revealed that neural networks demonstrate a spectral bias towards low-frequency functions, which yields faster learning of low-frequency components during training. Inspired by such studies, we conduct a spectral analysis of the Neural Tangent Kernel (NTK) of PNNs. We find that the Pi-Net family, i.e., a recently proposed parametrization of PNNs, speeds up the learning of the higher frequencies. We verify the theoretical bias through extensive experiments. We expect our analysis to provide novel insights into designing architectures and learning frameworks by incorporating multiplicative interactions via polynomials.

Deep learning (DL) has proven to be a highly effective approach for developing models in diverse contexts, including visual perception, speech recognition, and machine translation. However, the end-to-end process for applying DL is not trivial. It requires grappling with problem formulation and context understanding, data engineering, model development, deployment, continuous monitoring and maintenance, and so on. Moreover, each of these steps typically relies heavily on humans, in terms of both knowledge and interactions, which impedes the further advancement and democratization of DL. Consequently, in response to these issues, a new field has emerged over the last few years: automated deep learning (AutoDL). This endeavor seeks to minimize the need for human involvement and is best known for its achievements in neural architecture search (NAS), a topic that has been the focus of several surveys. That stated, NAS is not the be-all and end-all of AutoDL. Accordingly, this review adopts an overarching perspective, examining research efforts into automation across the entirety of an archetypal DL workflow. In so doing, this work also proposes a comprehensive set of ten criteria by which to assess existing work in both individual publications and broader research areas. These criteria are: novelty, solution quality, efficiency, stability, interpretability, reproducibility, engineering quality, scalability, generalizability, and eco-friendliness. Thus, ultimately, this review provides an evaluative overview of AutoDL in the early 2020s, identifying where future opportunities for progress may exist.

Interactive segmentation has recently attracted attention for specialized tasks where expert input is required to further enhance the segmentation performance. In this work, we propose a novel interactive segmentation framework, where user clicks are dynamically adapted in size based on the current segmentation mask. The clicked regions form a weight map and are fed to a deep neural network as a novel weighted loss function. To evaluate our loss function, an interactive U-Net (IU-Net) model which applies both foreground and background user clicks as the main method of interaction is employed. We train and validate on the BCV dataset, while testing on spleen and colon cancer CT images from the MSD dataset to improve the overall segmentation accuracy in comparison to the standard U-Net using our weighted loss function. Applying dynamic user click sizes increases the overall accuracy by 5.60% and 10.39% respectively by utilizing only a single user interaction.

Recognizing and categorizing human actions is an important task with applications in various fields such as human-robot interaction, video analysis, surveillance, video retrieval, health care system and entertainment industry. This thesis presents a novel computational approach for human action recognition through different implementations of multi-layer architectures based on artificial neural networks. Each system level development is designed to solve different aspects of the action recognition problem including online real-time processing, action segmentation and the involvement of objects. The analysis of the experimental results are illustrated and described in six articles. The proposed action recognition architecture of this thesis is composed of several processing layers including a preprocessing layer, an ordered vector representation layer and three layers of neural networks. It utilizes self-organizing neural networks such as Kohonen feature maps and growing grids as the main neural network layers. Thus the architecture presents a biological plausible approach with certain features such as topographic organization of the neurons, lateral interactions, semi-supervised learning and the ability to represent high dimensional input space in lower dimensional maps. For each level of development the system is trained with the input data consisting of consecutive 3D body postures and tested with generalized input data that the system has never met before. The experimental results of different system level developments show that the system performs well with quite high accuracy for recognizing human actions.

Discrete event sequences are ubiquitous, such as an ordered event series of process interactions in Information and Communication Technology systems. Recent years have witnessed increasing efforts in detecting anomalies with discrete-event sequences. However, it still remains an extremely difficult task due to several intrinsic challenges including data imbalance issues, the discrete property of the events, and sequential nature of the data. To address these challenges, in this paper, we propose OC4Seq, a multi-scale one-class recurrent neural network for detecting anomalies in discrete event sequences. Specifically, OC4Seq integrates the anomaly detection objective with recurrent neural networks (RNNs) to embed the discrete event sequences into latent spaces, where anomalies can be easily detected. In addition, given that an anomalous sequence could be caused by either individual events, subsequences of events, or the whole sequence, we design a multi-scale RNN framework to capture different levels of sequential patterns simultaneously. Experimental results on three benchmark datasets show that OC4Seq consistently outperforms various representative baselines by a large margin. Moreover, through both quantitative and qualitative analysis, the importance of capturing multi-scale sequential patterns for event anomaly detection is verified.

Click-through rate (CTR) prediction, which aims to predict the probability of a user clicking on an ad or an item, is critical to many online applications such as online advertising and recommender systems. The problem is very challenging since (1) the input features (e.g., the user id, user age, item id, item category) are usually sparse and high-dimensional, and (2) an effective prediction relies on high-order combinatorial features (a.k.a. cross features), which are very time-consuming to hand-craft by domain experts and are impossible to be enumerated. Therefore, there have been efforts in finding low-dimensional representations of the sparse and high-dimensional raw features and their meaningful combinations. In this paper, we propose an effective and efficient method called the AutoInt to automatically learn the high-order feature interactions of input features. Our proposed algorithm is very general, which can be applied to both numerical and categorical input features. Specifically, we map both the numerical and categorical features into the same low-dimensional space. Afterwards, a multi-head self-attentive neural network with residual connections is proposed to explicitly model the feature interactions in the low-dimensional space. With different layers of the multi-head self-attentive neural networks, different orders of feature combinations of input features can be modeled. The whole model can be efficiently fit on large-scale raw data in an end-to-end fashion. Experimental results on four real-world datasets show that our proposed approach not only outperforms existing state-of-the-art approaches for prediction but also offers good explainability. Code is available at: https://github.com/DeepGraphLearning/RecommenderSystems.

We present a framework for machine translation evaluation using neural networks in a pairwise setting, where the goal is to select the better translation from a pair of hypotheses, given the reference translation. In this framework, lexical, syntactic and semantic information from the reference and the two hypotheses is embedded into compact distributed vector representations, and fed into a multi-layer neural network that models nonlinear interactions between each of the hypotheses and the reference, as well as between the two hypotheses. We experiment with the benchmark datasets from the WMT Metrics shared task, on which we obtain the best results published so far, with the basic network configuration. We also perform a series of experiments to analyze and understand the contribution of the different components of the network. We evaluate variants and extensions, including fine-tuning of the semantic embeddings, and sentence-based representations modeled with convolutional and recurrent neural networks. In summary, the proposed framework is flexible and generalizable, allows for efficient learning and scoring, and provides an MT evaluation metric that correlates with human judgments, and is on par with the state of the art.

Mechanistic interpretability aims to understand the behavior of neural networks by reverse-engineering their internal computations. However, current methods struggle to find clear interpretations of neural network activations because a decomposition of activations into computational features is missing. Individual neurons or model components do not cleanly correspond to distinct features or functions. We present a novel interpretability method that aims to overcome this limitation by transforming the activations of the network into a new basis - the Local Interaction Basis (LIB). LIB aims to identify computational features by removing irrelevant activations and interactions. Our method drops irrelevant activation directions and aligns the basis with the singular vectors of the Jacobian matrix between adjacent layers. It also scales features based on their importance for downstream computation, producing an interaction graph that shows all computationally-relevant features and interactions in a model. We evaluate the effectiveness of LIB on modular addition and CIFAR-10 models, finding that it identifies more computationally-relevant features that interact more sparsely, compared to principal component analysis. However, LIB does not yield substantial improvements in interpretability or interaction sparsity when applied to language models. We conclude that LIB is a promising theory-driven approach for analyzing neural networks, but in its current form is not applicable to large language models.

Accurate 3D object pose estimation is key to enabling many robotic applications that involve challenging object interactions. In this work, we show that the density field created by a state-of-the-art efficient radiance field reconstruction method is suitable for highly accurate and robust pose estimation for objects with known 3D models, even when they are very small and with challenging reflective surfaces. We present a fully automatic object pose estimation system based on a robot arm with a single wrist-mounted camera, which can scan a scene from scratch, detect and estimate the 6-Degrees of Freedom (DoF) poses of multiple objects within a couple of minutes of operation. Small objects such as bolts and nuts are estimated with accuracy on order of 1mm.

We present DreamHOI, a novel method for zero-shot synthesis of human-object interactions (HOIs), enabling a 3D human model to realistically interact with any given object based on a textual description. This task is complicated by the varying categories and geometries of real-world objects and the scarcity of datasets encompassing diverse HOIs. To circumvent the need for extensive data, we leverage text-to-image diffusion models trained on billions of image-caption pairs. We optimize the articulation of a skinned human mesh using Score Distillation Sampling (SDS) gradients obtained from these models, which predict image-space edits. However, directly backpropagating image-space gradients into complex articulation parameters is ineffective due to the local nature of such gradients. To overcome this, we introduce a dual implicit-explicit representation of a skinned mesh, combining (implicit) neural radiance fields (NeRFs) with (explicit) skeleton-driven mesh articulation. During optimization, we transition between implicit and explicit forms, grounding the NeRF generation while refining the mesh articulation. We validate our approach through extensive experiments, demonstrating its effectiveness in generating realistic HOIs.

The role of hidden units in recurrent neural networks is typically seen as modeling memory, with research focusing on enhancing information retention through gating mechanisms. A less explored perspective views hidden units as active participants in the computation performed by the network, rather than passive memory stores. In this work, we revisit bi-linear operations, which involve multiplicative interactions between hidden units and input embeddings. We demonstrate theoretically and empirically that they constitute a natural inductive bias for representing the evolution of hidden states in state tracking tasks. These are the simplest type of task that require hidden units to actively contribute to the behavior of the network. We also show that bi-linear state updates form a natural hierarchy corresponding to state tracking tasks of increasing complexity, with popular linear recurrent networks such as Mamba residing at the lowest-complexity center of that hierarchy.

The natural world is full of complex systems characterized by intricate relations between their components: from social interactions between individuals in a social network to electrostatic interactions between atoms in a protein. Topological Deep Learning (TDL) provides a comprehensive framework to process and extract knowledge from data associated with these systems, such as predicting the social community to which an individual belongs or predicting whether a protein can be a reasonable target for drug development. TDL has demonstrated theoretical and practical advantages that hold the promise of breaking ground in the applied sciences and beyond. However, the rapid growth of the TDL literature has also led to a lack of unification in notation and language across Topological Neural Network (TNN) architectures. This presents a real obstacle for building upon existing works and for deploying TNNs to new real-world problems. To address this issue, we provide an accessible introduction to TDL, and compare the recently published TNNs using a unified mathematical and graphical notation. Through an intuitive and critical review of the emerging field of TDL, we extract valuable insights into current challenges and exciting opportunities for future development.

Deep learning has advanced NLP, but interpretability remains limited, especially in healthcare and finance. Concept bottleneck models tie predictions to human concepts in vision, but NLP versions either use binary activations that harm text representations or latent concepts that weaken semantics, and they rarely model dynamic concept interactions such as negation and context. We introduce the Concept Language Model Network (CLMN), a neural-symbolic framework that keeps both performance and interpretability. CLMN represents concepts as continuous, human-readable embeddings and applies fuzzy-logic reasoning to learn adaptive interaction rules that state how concepts affect each other and the final decision. The model augments original text features with concept-aware representations and automatically induces interpretable logic rules. Across multiple datasets and pre-trained language models, CLMN achieves higher accuracy than existing concept-based methods while improving explanation quality. These results show that integrating neural representations with symbolic reasoning in a unified concept space can yield practical, transparent NLP systems.

Graph-based collaborative filtering methods have prevailing performance for recommender systems since they can capture high-order information between users and items, in which the graphs are constructed from the observed user-item interactions that might miss links or contain spurious positive interactions in industrial scenarios. The Bayesian Graph Neural Network framework approaches this issue with generative models for the interaction graphs. The critical problem is to devise a proper family of graph generative models tailored to recommender systems. We propose an efficient generative model that jointly considers the preferences of users, the concurrence of items and some important graph structure information. Experiments on four popular benchmark datasets demonstrate the effectiveness of our proposed graph generative methods for recommender systems.

Many machine learning tasks such as multiple instance learning, 3D shape recognition, and few-shot image classification are defined on sets of instances. Since solutions to such problems do not depend on the order of elements of the set, models used to address them should be permutation invariant. We present an attention-based neural network module, the Set Transformer, specifically designed to model interactions among elements in the input set. The model consists of an encoder and a decoder, both of which rely on attention mechanisms. In an effort to reduce computational complexity, we introduce an attention scheme inspired by inducing point methods from sparse Gaussian process literature. It reduces the computation time of self-attention from quadratic to linear in the number of elements in the set. We show that our model is theoretically attractive and we evaluate it on a range of tasks, demonstrating the state-of-the-art performance compared to recent methods for set-structured data.

Accurate ocean forecasting is crucial in different areas ranging from science to decision making. Recent advancements in data-driven models have shown significant promise, particularly in weather forecasting community, but yet no data-driven approaches have matched the accuracy and the scalability of traditional global ocean forecasting systems that rely on physics-driven numerical models and can be very computationally expensive, depending on their spatial resolution or complexity. Here, we introduce GLONET, a global ocean neural network-based forecasting system, developed by Mercator Ocean International. GLONET is trained on the global Mercator Ocean physical reanalysis GLORYS12 to integrate physics-based principles through neural operators and networks, which dynamically capture local-global interactions within a unified, scalable framework, ensuring high small-scale accuracy and efficient dynamics. GLONET's performance is assessed and benchmarked against two other forecasting systems: the global Mercator Ocean analysis and forecasting 1/12 high-resolution physical system GLO12 and a recent neural-based system also trained from GLORYS12. A series of comprehensive validation metrics is proposed, specifically tailored for neural network-based ocean forecasting systems, which extend beyond traditional point-wise error assessments that can introduce bias towards neural networks optimized primarily to minimize such metrics. The preliminary evaluation of GLONET shows promising results, for temperature, sea surface height, salinity and ocean currents. GLONET's experimental daily forecast are accessible through the European Digital Twin Ocean platform EDITO.

The insertion of objects into a scene and relighting are commonly utilized applications in augmented reality (AR). Previous methods focused on inserting virtual objects using CAD models or real objects from single-view images, resulting in highly limited AR application scenarios. We propose a novel NeRF-based pipeline for inserting object NeRFs into scene NeRFs, enabling novel view synthesis and realistic relighting, supporting physical interactions like casting shadows onto each other, from two sets of images depicting the object and scene. The lighting environment is in a hybrid representation of Spherical Harmonics and Spherical Gaussians, representing both high- and low-frequency lighting components very well, and supporting non-Lambertian surfaces. Specifically, we leverage the benefits of volume rendering and introduce an innovative approach for efficient shadow rendering by comparing the depth maps between the camera view and the light source view and generating vivid soft shadows. The proposed method achieves realistic relighting effects in extensive experimental evaluations.

Hypergraphs are widely being employed to represent complex higher-order relations in real-world applications. Most existing research on hypergraph learning focuses on node-level or edge-level tasks. A practically relevant and more challenging task, edge-dependent node classification (ENC), is still under-explored. In ENC, a node can have different labels across different hyperedges, which requires the modeling of node features unique to each hyperedge. The state-of-the-art ENC solution, WHATsNet, only outputs single node and edge representations, leading to the limitations of entangled edge-specific features and non-adaptive representation sizes when applied to ENC. Additionally, WHATsNet suffers from the common oversmoothing issue in most HGNNs. To address these limitations, we propose CoNHD, a novel HGNN architecture specifically designed to model edge-specific features for ENC. Instead of learning separate representations for nodes and edges, CoNHD reformulates within-edge and within-node interactions as a hypergraph diffusion process over node-edge co-representations. We develop a neural implementation of the proposed diffusion process, leveraging equivariant networks as diffusion operators to effectively learn the diffusion dynamics from data. Extensive experiments demonstrate that CoNHD achieves the best performance across all benchmark ENC datasets and several downstream tasks without sacrificing efficiency. Our implementation is available at https://github.com/zhengyijia/CoNHD.

Antibodies have become an important class of therapeutic agents to treat human diseases. To accelerate therapeutic antibody discovery, computational methods, especially machine learning, have attracted considerable interest for predicting specific interactions between antibody candidates and target antigens such as viruses and bacteria. However, the publicly available datasets in existing works have notable limitations, such as small sizes and the lack of non-binding samples and exact amino acid sequences. To overcome these limitations, we have developed AVIDa-hIL6, a large-scale dataset for predicting antigen-antibody interactions in the variable domain of heavy chain of heavy chain antibodies (VHHs), produced from an alpaca immunized with the human interleukin-6 (IL-6) protein, as antigens. By leveraging the simple structure of VHHs, which facilitates identification of full-length amino acid sequences by DNA sequencing technology, AVIDa-hIL6 contains 573,891 antigen-VHH pairs with amino acid sequences. All the antigen-VHH pairs have reliable labels for binding or non-binding, as generated by a novel labeling method. Furthermore, via introduction of artificial mutations, AVIDa-hIL6 contains 30 different mutants in addition to wild-type IL-6 protein. This characteristic provides opportunities to develop machine learning models for predicting changes in antibody binding by antigen mutations. We report experimental benchmark results on AVIDa-hIL6 by using neural network-based baseline models. The results indicate that the existing models have potential, but further research is needed to generalize them to predict effective antibodies against unknown mutants. The dataset is available at https://avida-hil6.cognanous.com.

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

Estimating the 6-DoF pose of a rigid object from a single RGB image is a crucial yet challenging task. Recent studies have shown the great potential of dense correspondence-based solutions, yet improvements are still needed to reach practical deployment. In this paper, we propose a novel pose estimation algorithm named CheckerPose, which improves on three main aspects. Firstly, CheckerPose densely samples 3D keypoints from the surface of the 3D object and finds their 2D correspondences progressively in the 2D image. Compared to previous solutions that conduct dense sampling in the image space, our strategy enables the correspondence searching in a 2D grid (i.e., pixel coordinate). Secondly, for our 3D-to-2D correspondence, we design a compact binary code representation for 2D image locations. This representation not only allows for progressive correspondence refinement but also converts the correspondence regression to a more efficient classification problem. Thirdly, we adopt a graph neural network to explicitly model the interactions among the sampled 3D keypoints, further boosting the reliability and accuracy of the correspondences. Together, these novel components make CheckerPose a strong pose estimation algorithm. When evaluated on the popular Linemod, Linemod-O, and YCB-V object pose estimation benchmarks, CheckerPose clearly boosts the accuracy of correspondence-based methods and achieves state-of-the-art performances. Code is available at https://github.com/RuyiLian/CheckerPose.

Recently, channel attention mechanism has demonstrated to offer great potential in improving the performance of deep convolutional neural networks (CNNs). However, most existing methods dedicate to developing more sophisticated attention modules for achieving better performance, which inevitably increase model complexity. To overcome the paradox of performance and complexity trade-off, this paper proposes an Efficient Channel Attention (ECA) module, which only involves a handful of parameters while bringing clear performance gain. By dissecting the channel attention module in SENet, we empirically show avoiding dimensionality reduction is important for learning channel attention, and appropriate cross-channel interaction can preserve performance while significantly decreasing model complexity. Therefore, we propose a local cross-channel interaction strategy without dimensionality reduction, which can be efficiently implemented via 1D convolution. Furthermore, we develop a method to adaptively select kernel size of 1D convolution, determining coverage of local cross-channel interaction. The proposed ECA module is efficient yet effective, e.g., the parameters and computations of our modules against backbone of ResNet50 are 80 vs. 24.37M and 4.7e-4 GFLOPs vs. 3.86 GFLOPs, respectively, and the performance boost is more than 2% in terms of Top-1 accuracy. We extensively evaluate our ECA module on image classification, object detection and instance segmentation with backbones of ResNets and MobileNetV2. The experimental results show our module is more efficient while performing favorably against its counterparts.

We present a novel approach for the prediction of anticancer compound sensitivity by means of multi-modal attention-based neural networks (PaccMann). In our approach, we integrate three key pillars of drug sensitivity, namely, the molecular structure of compounds, transcriptomic profiles of cancer cells as well as prior knowledge about interactions among proteins within cells. Our models ingest a drug-cell pair consisting of SMILES encoding of a compound and the gene expression profile of a cancer cell and predicts an IC50 sensitivity value. Gene expression profiles are encoded using an attention-based encoding mechanism that assigns high weights to the most informative genes. We present and study three encoders for SMILES string of compounds: 1) bidirectional recurrent 2) convolutional 3) attention-based encoders. We compare our devised models against a baseline model that ingests engineered fingerprints to represent the molecular structure. We demonstrate that using our attention-based encoders, we can surpass the baseline model. The use of attention-based encoders enhance interpretability and enable us to identify genes, bonds and atoms that were used by the network to make a prediction.

While the use of bottom-up local operators in convolutional neural networks (CNNs) matches well some of the statistics of natural images, it may also prevent such models from capturing contextual long-range feature interactions. In this work, we propose a simple, lightweight approach for better context exploitation in CNNs. We do so by introducing a pair of operators: gather, which efficiently aggregates feature responses from a large spatial extent, and excite, which redistributes the pooled information to local features. The operators are cheap, both in terms of number of added parameters and computational complexity, and can be integrated directly in existing architectures to improve their performance. Experiments on several datasets show that gather-excite can bring benefits comparable to increasing the depth of a CNN at a fraction of the cost. For example, we find ResNet-50 with gather-excite operators is able to outperform its 101-layer counterpart on ImageNet with no additional learnable parameters. We also propose a parametric gather-excite operator pair which yields further performance gains, relate it to the recently-introduced Squeeze-and-Excitation Networks, and analyse the effects of these changes to the CNN feature activation statistics.

Accurate and timely detection of plant stress is essential for yield protection, allowing better-targeted intervention strategies. Recent advances in remote sensing and deep learning have shown great potential for rapid non-invasive detection of plant stress in a fully automated and reproducible manner. However, the existing models always face several challenges: 1) computational inefficiency and the misclassifications between the different stresses with similar symptoms; and 2) the poor interpretability of the host-stress interaction. In this work, we propose a novel fast Fourier Convolutional Neural Network (FFDNN) for accurate and explainable detection of two plant stresses with similar symptoms (i.e. Wheat Yellow Rust And Nitrogen Deficiency). Specifically, unlike the existing CNN models, the main components of the proposed model include: 1) a fast Fourier convolutional block, a newly fast Fourier transformation kernel as the basic perception unit, to substitute the traditional convolutional kernel to capture both local and global responses to plant stress in various time-scale and improve computing efficiency with reduced learning parameters in Fourier domain; 2) Capsule Feature Encoder to encapsulate the extracted features into a series of vector features to represent part-to-whole relationship with the hierarchical structure of the host-stress interactions of the specific stress. In addition, in order to alleviate over-fitting, a photochemical vegetation indices-based filter is placed as pre-processing operator to remove the non-photochemical noises from the input Sentinel-2 time series.

Simulating large, strongly interacting fermionic systems remains a major challenge for existing numerical methods. In this work, we present, for the first time, the application of neural quantum states - specifically, hidden fermion determinant states (HFDS) - to simulate the strongly interacting limit of the Fermi-Hubbard model, namely the t-J model, across the entire doping regime. We demonstrate that HFDS achieve energies competitive with matrix product states (MPS) on lattices as large as 8 times 8 sites while using several orders of magnitude fewer parameters, suggesting the potential for efficient application to even larger system sizes. This remarkable efficiency enables us to probe low-energy physics across the full doping range, providing new insights into the competition between kinetic and magnetic interactions and the nature of emergent quasiparticles. Starting from the low-doping regime, where magnetic polarons dominate the low energy physics, we track their evolution with increasing doping through analyses of spin and polaron correlation functions. Our findings demonstrate the potential of determinant-based neural quantum states with inherent fermionic sign structure, opening the way for simulating large-scale fermionic systems at any particle filling.

Evaluating defensive performance in soccer remains challenging, as effective defending is often expressed not through visible on-ball actions such as interceptions and tackles, but through preventing dangerous opportunities before they arise. Existing approaches have largely focused on valuing on-ball actions, leaving much of defenders' true impact unmeasured. To address this gap, we propose DEFCON (DEFensive CONtribution evaluator), a comprehensive framework that quantifies player-level defensive contributions for every attacking situation in soccer. Leveraging Graph Attention Networks, DEFCON estimates the success probability and expected value of each attacking option, along with each defender's responsibility for stopping it. These components yield an Expected Possession Value (EPV) for the attacking team before and after each action, and DEFCON assigns positive or negative credits to defenders according to whether they reduced or increased the opponent's EPV. Trained on 2023-24 and evaluated on 2024-25 Eredivisie event and tracking data, DEFCON's aggregated player credits exhibit strong positive correlations with market valuations. Finally, we showcase several practical applications, including in-game timelines of defensive contributions, spatial analyses across pitch zones, and pairwise summaries of attacker-defender interactions.

With the rapid development of fashion market, the customers' demands of customers for fashion recommendation are rising. In this paper, we aim to investigate a practical problem of fashion recommendation by answering the question "which item should we select to match with the given fashion items and form a compatible outfit". The key to this problem is to estimate the outfit compatibility. Previous works which focus on the compatibility of two items or represent an outfit as a sequence fail to make full use of the complex relations among items in an outfit. To remedy this, we propose to represent an outfit as a graph. In particular, we construct a Fashion Graph, where each node represents a category and each edge represents interaction between two categories. Accordingly, each outfit can be represented as a subgraph by putting items into their corresponding category nodes. To infer the outfit compatibility from such a graph, we propose Node-wise Graph Neural Networks (NGNN) which can better model node interactions and learn better node representations. In NGNN, the node interaction on each edge is different, which is determined by parameters correlated to the two connected nodes. An attention mechanism is utilized to calculate the outfit compatibility score with learned node representations. NGNN can not only be used to model outfit compatibility from visual or textual modality but also from multiple modalities. We conduct experiments on two tasks: (1) Fill-in-the-blank: suggesting an item that matches with existing components of outfit; (2) Compatibility prediction: predicting the compatibility scores of given outfits. Experimental results demonstrate the great superiority of our proposed method over others.

Instruction-tuned Large Language Models (It-LLMs) have been exhibiting outstanding abilities to reason around cognitive states, intentions, and reactions of all people involved, letting humans guide and comprehend day-to-day social interactions effectively. In fact, several multiple-choice questions (MCQ) benchmarks have been proposed to construct solid assessments of the models' abilities. However, earlier works are demonstrating the presence of inherent "order bias" in It-LLMs, posing challenges to the appropriate evaluation. In this paper, we investigate It-LLMs' resilience abilities towards a series of probing tests using four MCQ benchmarks. Introducing adversarial examples, we show a significant performance gap, mainly when varying the order of the choices, which reveals a selection bias and brings into discussion reasoning abilities. Following a correlation between first positions and model choices due to positional bias, we hypothesized the presence of structural heuristics in the decision-making process of the It-LLMs, strengthened by including significant examples in few-shot scenarios. Finally, by using the Chain-of-Thought (CoT) technique, we elicit the model to reason and mitigate the bias by obtaining more robust models.