Daily Papers

Advancing research in the emerging field of deep graph learning requires new tools to support tensor computation over graphs. In this paper, we present the design principles and implementation of Deep Graph Library (DGL). DGL distills the computational patterns of GNNs into a few generalized sparse tensor operations suitable for extensive parallelization. By advocating graph as the central programming abstraction, DGL can perform optimizations transparently. By cautiously adopting a framework-neutral design, DGL allows users to easily port and leverage the existing components across multiple deep learning frameworks. Our evaluation shows that DGL significantly outperforms other popular GNN-oriented frameworks in both speed and memory consumption over a variety of benchmarks and has little overhead for small scale workloads.

We propose PromptTTS++, a prompt-based text-to-speech (TTS) synthesis system that allows control over speaker identity using natural language descriptions. To control speaker identity within the prompt-based TTS framework, we introduce the concept of speaker prompt, which describes voice characteristics (e.g., gender-neutral, young, old, and muffled) designed to be approximately independent of speaking style. Since there is no large-scale dataset containing speaker prompts, we first construct a dataset based on the LibriTTS-R corpus with manually annotated speaker prompts. We then employ a diffusion-based acoustic model with mixture density networks to model diverse speaker factors in the training data. Unlike previous studies that rely on style prompts describing only a limited aspect of speaker individuality, such as pitch, speaking speed, and energy, our method utilizes an additional speaker prompt to effectively learn the mapping from natural language descriptions to the acoustic features of diverse speakers. Our subjective evaluation results show that the proposed method can better control speaker characteristics than the methods without the speaker prompt. Audio samples are available at https://reppy4620.github.io/demo.promptttspp/.

We present our position on the elusive quest for a general-purpose framework for specifying and studying deep learning architectures. Our opinion is that the key attempts made so far lack a coherent bridge between specifying constraints which models must satisfy and specifying their implementations. Focusing on building a such a bridge, we propose to apply category theory -- precisely, the universal algebra of monads valued in a 2-category of parametric maps -- as a single theory elegantly subsuming both of these flavours of neural network design. To defend our position, we show how this theory recovers constraints induced by geometric deep learning, as well as implementations of many architectures drawn from the diverse landscape of neural networks, such as RNNs. We also illustrate how the theory naturally encodes many standard constructs in computer science and automata theory.

Automating the synthesis of coordinated bimanual piano performances poses significant challenges, particularly in capturing the intricate choreography between the hands while preserving their distinct kinematic signatures. In this paper, we propose a dual-stream neural framework designed to generate synchronized hand gestures for piano playing from audio input, addressing the critical challenge of modeling both hand independence and coordination. Our framework introduces two key innovations: (i) a decoupled diffusion-based generation framework that independently models each hand's motion via dual-noise initialization, sampling distinct latent noise for each while leveraging a shared positional condition, and (ii) a Hand-Coordinated Asymmetric Attention (HCAA) mechanism suppresses symmetric (common-mode) noise to highlight asymmetric hand-specific features, while adaptively enhancing inter-hand coordination during denoising. The system operates hierarchically: it first predicts 3D hand positions from audio features and then generates joint angles through position-aware diffusion models, where parallel denoising streams interact via HCAA. Comprehensive evaluations demonstrate that our framework outperforms existing state-of-the-art methods across multiple metrics.

Hybrid model architectures that combine computational primitives (e.g., Attention, MLP) in different ratios have shown promising performance beyond Transformers. Some studies have shown that different interleavings of primitives can affect model quality as well. However, prior works explore the hybrid model architecture design space manually. Due to the large design space and training costs, discovering hybrid models that combine key computational primitives for pre-training is challenging. In this work, we take a principled approach in designing a modular hybrid model architecture search framework -- Composer. Composer explores model architectures at a small scale and extrapolates the top-performing model architectures to a larger scale using our proposed scaling strategies. Using Composer, we discover new hybrid LLM architectures that outperform Llama 3.2. Compared to Llama 3.2 and previous state-of-the-art baselines, the new model architectures consistently reduce validation loss at parameter scales of 350M-3B and improve evaluation accuracy on the downstream tasks by up to 2.8-8.3% (1.1-3.1% on average) while improving both training and inference efficiency.

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.

Many mission-critical systems are based on GPU for inference. It requires not only high recognition accuracy but also low latency in responding time. Although many studies are devoted to optimizing the structure of deep models for efficient inference, most of them do not leverage the architecture of modern GPU for fast inference, leading to suboptimal performance. To address this issue, we propose a general principle for designing GPU-efficient networks based on extensive empirical studies. This design principle enables us to search for GPU-efficient network structures effectively by a simple and lightweight method as opposed to most Neural Architecture Search (NAS) methods that are complicated and computationally expensive. Based on the proposed framework, we design a family of GPU-Efficient Networks, or GENets in short. We did extensive evaluations on multiple GPU platforms and inference engines. While achieving geq 81.3% top-1 accuracy on ImageNet, GENet is up to 6.4 times faster than EfficienNet on GPU. It also outperforms most state-of-the-art models that are more efficient than EfficientNet in high precision regimes. Our source code and pre-trained models are available from https://github.com/idstcv/GPU-Efficient-Networks.

Neural chat translation (NCT) aims to translate a cross-lingual chat between speakers of different languages. Existing context-aware NMT models cannot achieve satisfactory performances due to the following inherent problems: 1) limited resources of annotated bilingual dialogues; 2) the neglect of modelling conversational properties; 3) training discrepancy between different stages. To address these issues, in this paper, we propose a multi-task multi-stage transitional (MMT) training framework, where an NCT model is trained using the bilingual chat translation dataset and additional monolingual dialogues. We elaborately design two auxiliary tasks, namely utterance discrimination and speaker discrimination, to introduce the modelling of dialogue coherence and speaker characteristic into the NCT model. The training process consists of three stages: 1) sentence-level pre-training on large-scale parallel corpus; 2) intermediate training with auxiliary tasks using additional monolingual dialogues; 3) context-aware fine-tuning with gradual transition. Particularly, the second stage serves as an intermediate phase that alleviates the training discrepancy between the pre-training and fine-tuning stages. Moreover, to make the stage transition smoother, we train the NCT model using a gradual transition strategy, i.e., gradually transiting from using monolingual to bilingual dialogues. Extensive experiments on two language pairs demonstrate the effectiveness and superiority of our proposed training framework.

Neural Radiance Fields (NeRF) are a rapidly growing area of research with wide-ranging applications in computer vision, graphics, robotics, and more. In order to streamline the development and deployment of NeRF research, we propose a modular PyTorch framework, Nerfstudio. Our framework includes plug-and-play components for implementing NeRF-based methods, which make it easy for researchers and practitioners to incorporate NeRF into their projects. Additionally, the modular design enables support for extensive real-time visualization tools, streamlined pipelines for importing captured in-the-wild data, and tools for exporting to video, point cloud and mesh representations. The modularity of Nerfstudio enables the development of Nerfacto, our method that combines components from recent papers to achieve a balance between speed and quality, while also remaining flexible to future modifications. To promote community-driven development, all associated code and data are made publicly available with open-source licensing at https://nerf.studio.

Controllable 3D human avatars have found widespread applications in 3D games, the metaverse, and AR/VR scenarios. The conventional approach to creating such a 3D avatar requires a lengthy, intricate pipeline encompassing appearance modeling, motion planning, rigging, and physical simulation. In this paper, we introduce UNICA (UNIfied neural Controllable Avatar), a skeleton-free generative model that unifies all avatar control components into a single neural framework. Given keyboard inputs akin to video game controls, UNICA generates the next frame of a 3D avatar's geometry through an action-conditioned diffusion model operating on 2D position maps. A point transformer then maps the resulting geometry to 3D Gaussian Splatting for high-fidelity free-view rendering. Our approach naturally captures hair and loose clothing dynamics without manually designed physical simulation, and supports extra-long autoregressive generation. To the best of our knowledge, UNICA is the first model to unify the workflow of "motion planning, rigging, physical simulation, and rendering". Code is released at https://github.com/zjh21/UNICA.

The rapid proliferation of Large Language Models has significantly increased the difficulty of distinguishing between human-written and AI generated texts, raising critical issues across academic, editorial, and social domains. This paper investigates the problem of AI generated text detection through the design, implementation, and comparative evaluation of multiple machine learning based detectors. Four neural architectures are developed and analyzed: a Multilayer Perceptron, a one-dimensional Convolutional Neural Network, a MobileNet-based CNN, and a Transformer model. The proposed models are benchmarked against widely used online detectors, including ZeroGPT, GPTZero, QuillBot, Originality.AI, Sapling, IsGen, Rephrase, and Writer. Experiments are conducted on the COLING Multilingual Dataset, considering both English and Italian configurations, as well as on an original thematic dataset focused on Art and Mental Health. Results show that supervised detectors achieve more stable and robust performance than commercial tools across different languages and domains, highlighting key strengths and limitations of current detection strategies.

Artificial Intelligence (AI), with its multiplier effect and wide applications in multiple areas, could potentially be an important application of quantum computing. Since modern AI systems are often built on neural networks, the design of quantum neural networks becomes a key challenge in integrating quantum computing into AI. To provide a more fine-grained characterisation of the impact of quantum components on the performance of neural networks, we propose a framework where classical neural network layers are gradually replaced by quantum layers that have the same type of input and output while keeping the flow of information between layers unchanged, different from most current research in quantum neural network, which favours an end-to-end quantum model. We start with a simple three-layer classical neural network without any normalisation layers or activation functions, and gradually change the classical layers to the corresponding quantum versions. We conduct numerical experiments on image classification datasets such as the MNIST, FashionMNIST and CIFAR-10 datasets to demonstrate the change of performance brought by the systematic introduction of quantum components. Through this framework, our research sheds new light on the design of future quantum neural network models where it could be more favourable to search for methods and frameworks that harness the advantages from both the classical and quantum worlds.

Partial Differential Equations (PDEs) underpin many scientific phenomena, yet traditional computational approaches often struggle with complex, nonlinear systems and irregular geometries. This paper introduces the AMG method, a Multi-Graph neural operator approach designed for efficiently solving PDEs on Arbitrary geometries. AMG leverages advanced graph-based techniques and dynamic attention mechanisms within a novel GraphFormer architecture, enabling precise management of diverse spatial domains and complex data interdependencies. By constructing multi-scale graphs to handle variable feature frequencies and a physics graph to encapsulate inherent physical properties, AMG significantly outperforms previous methods, which are typically limited to uniform grids. We present a comprehensive evaluation of AMG across six benchmarks, demonstrating its consistent superiority over existing state-of-the-art models. Our findings highlight the transformative potential of tailored graph neural operators in surmounting the challenges faced by conventional PDE solvers. Our code and datasets are available on https://github.com/lizhihao2022/AMG.

Neural implicit fields are powerful for representing 3D scenes and generating high-quality novel views, but it remains challenging to use such implicit representations for creating a 3D human avatar with a specific identity and artistic style that can be easily animated. Our proposed method, AvatarCraft, addresses this challenge by using diffusion models to guide the learning of geometry and texture for a neural avatar based on a single text prompt. We carefully design the optimization framework of neural implicit fields, including a coarse-to-fine multi-bounding box training strategy, shape regularization, and diffusion-based constraints, to produce high-quality geometry and texture. Additionally, we make the human avatar animatable by deforming the neural implicit field with an explicit warping field that maps the target human mesh to a template human mesh, both represented using parametric human models. This simplifies animation and reshaping of the generated avatar by controlling pose and shape parameters. Extensive experiments on various text descriptions show that AvatarCraft is effective and robust in creating human avatars and rendering novel views, poses, and shapes. Our project page is: https://avatar-craft.github.io/.

We propose Scalable Mechanistic Neural Network (S-MNN), an enhanced neural network framework designed for scientific machine learning applications involving long temporal sequences. By reformulating the original Mechanistic Neural Network (MNN) (Pervez et al., 2024), we reduce the computational time and space complexities from cubic and quadratic with respect to the sequence length, respectively, to linear. This significant improvement enables efficient modeling of long-term dynamics without sacrificing accuracy or interpretability. Extensive experiments demonstrate that S-MNN matches the original MNN in precision while substantially reducing computational resources. Consequently, S-MNN can drop-in replace the original MNN in applications, providing a practical and efficient tool for integrating mechanistic bottlenecks into neural network models of complex dynamical systems.

Generative models for structure-based drug design are often limited to a specific modality, restricting their broader applicability. To address this challenge, we introduce FuncBind, a framework based on computer vision to generate target-conditioned, all-atom molecules across atomic systems. FuncBind uses neural fields to represent molecules as continuous atomic densities and employs score-based generative models with modern architectures adapted from the computer vision literature. This modality-agnostic representation allows a single unified model to be trained on diverse atomic systems, from small to large molecules, and handle variable atom/residue counts, including non-canonical amino acids. FuncBind achieves competitive in silico performance in generating small molecules, macrocyclic peptides, and antibody complementarity-determining region loops, conditioned on target structures. FuncBind also generated in vitro novel antibody binders via de novo redesign of the complementarity-determining region H3 loop of two chosen co-crystal structures. As a final contribution, we introduce a new dataset and benchmark for structure-conditioned macrocyclic peptide generation. The code is available at https://github.com/prescient-design/funcbind.

Automated machine learning (AutoML) accelerates AI development by automating tasks in the development pipeline, such as optimal model search and hyperparameter tuning. Existing AutoML systems often require technical expertise to set up complex tools, which is in general time-consuming and requires a large amount of human effort. Therefore, recent works have started exploiting large language models (LLM) to lessen such burden and increase the usability of AutoML frameworks via a natural language interface, allowing non-expert users to build their data-driven solutions. These methods, however, are usually designed only for a particular process in the AI development pipeline and do not efficiently use the inherent capacity of the LLMs. This paper proposes AutoML-Agent, a novel multi-agent framework tailored for full-pipeline AutoML, i.e., from data retrieval to model deployment. AutoML-Agent takes user's task descriptions, facilitates collaboration between specialized LLM agents, and delivers deployment-ready models. Unlike existing work, instead of devising a single plan, we introduce a retrieval-augmented planning strategy to enhance exploration to search for more optimal plans. We also decompose each plan into sub-tasks (e.g., data preprocessing and neural network design) each of which is solved by a specialized agent we build via prompting executing in parallel, making the search process more efficient. Moreover, we propose a multi-stage verification to verify executed results and guide the code generation LLM in implementing successful solutions. Extensive experiments on seven downstream tasks using fourteen datasets show that AutoML-Agent achieves a higher success rate in automating the full AutoML process, yielding systems with good performance throughout the diverse domains.

This paper is the second in the series Commutative Scaling of Width and Depth (WD) about commutativity of infinite width and depth limits in deep neural networks. Our aim is to understand the behaviour of neural functions (functions that depend on a neural network model) as width and depth go to infinity (in some sense), and eventually identify settings under which commutativity holds, i.e. the neural function tends to the same limit no matter how width and depth limits are taken. In this paper, we formally introduce and define the commutativity framework, and discuss its implications on neural network design and scaling. We study commutativity for the neural covariance kernel which reflects how network layers separate data. Our findings extend previous results established in [55] by showing that taking the width and depth to infinity in a deep neural network with skip connections, when branches are suitably scaled to avoid exploding behaviour, result in the same covariance structure no matter how that limit is taken. This has a number of theoretical and practical implications that we discuss in the paper. The proof techniques in this paper are novel and rely on tools that are more accessible to readers who are not familiar with stochastic calculus (used in the proofs of WD(I))).

Modeling multivariate time series has long been a subject that has attracted researchers from a diverse range of fields including economics, finance, and traffic. A basic assumption behind multivariate time series forecasting is that its variables depend on one another but, upon looking closely, it is fair to say that existing methods fail to fully exploit latent spatial dependencies between pairs of variables. In recent years, meanwhile, graph neural networks (GNNs) have shown high capability in handling relational dependencies. GNNs require well-defined graph structures for information propagation which means they cannot be applied directly for multivariate time series where the dependencies are not known in advance. In this paper, we propose a general graph neural network framework designed specifically for multivariate time series data. Our approach automatically extracts the uni-directed relations among variables through a graph learning module, into which external knowledge like variable attributes can be easily integrated. A novel mix-hop propagation layer and a dilated inception layer are further proposed to capture the spatial and temporal dependencies within the time series. The graph learning, graph convolution, and temporal convolution modules are jointly learned in an end-to-end framework. Experimental results show that our proposed model outperforms the state-of-the-art baseline methods on 3 of 4 benchmark datasets and achieves on-par performance with other approaches on two traffic datasets which provide extra structural information.

We present PFP, a neural network structure to compress long videos into short contexts, with an explicit pretraining objective to preserve the high-frequency details of single frames at arbitrary temporal positions. The baseline model can compress a 20-second video into a context at about 5k length, where random frames can be retrieved with perceptually preserved appearances. Such pretrained models can be directly fine-tuned as memory encoders for autoregressive video models, enabling long history memory with low context cost and relatively low fidelity loss. We evaluate the framework with ablative settings and discuss the trade-offs of possible neural architecture designs.

Can AI accelerate the development of AI itself? While recent agentic systems have shown strong performance on well-scoped tasks with rapid feedback, it remains unclear whether they can tackle the costly, long-horizon, and weakly supervised research loops that drive real AI progress. We present ASI-Evolve, an agentic framework for AI-for-AI research that closes this loop through a learn-design-experiment-analyze cycle. ASI-Evolve augments standard evolutionary agents with two key components: a cognition base that injects accumulated human priors into each round of exploration, and a dedicated analyzer that distills complex experimental outcomes into reusable insights for future iterations. To our knowledge, ASI-Evolve is the first unified framework to demonstrate AI-driven discovery across three central components of AI development: data, architectures, and learning algorithms. In neural architecture design, it discovered 105 SOTA linear attention architectures, with the best discovered model surpassing DeltaNet by +0.97 points, nearly 3x the gain of recent human-designed improvements. In pretraining data curation, the evolved pipeline improves average benchmark performance by +3.96 points, with gains exceeding 18 points on MMLU. In reinforcement learning algorithm design, discovered algorithms outperform GRPO by up to +12.5 points on AMC32, +11.67 points on AIME24, and +5.04 points on OlympiadBench. We further provide initial evidence that this AI-for-AI paradigm can transfer beyond the AI stack through experiments in mathematics and biomedicine. Together, these results suggest that ASI-Evolve represents a promising step toward enabling AI to accelerate AI across the foundational stages of development, offering early evidence for the feasibility of closed-loop AI research.

Diffusion models generate highly realistic images through learning a multi-step denoising process, naturally embodying the principles of multi-task learning (MTL). Despite the inherent connection between diffusion models and MTL, there remains an unexplored area in designing neural architectures that explicitly incorporate MTL into the framework of diffusion models. In this paper, we present Denoising Task Routing (DTR), a simple add-on strategy for existing diffusion model architectures to establish distinct information pathways for individual tasks within a single architecture by selectively activating subsets of channels in the model. What makes DTR particularly compelling is its seamless integration of prior knowledge of denoising tasks into the framework: (1) Task Affinity: DTR activates similar channels for tasks at adjacent timesteps and shifts activated channels as sliding windows through timesteps, capitalizing on the inherent strong affinity between tasks at adjacent timesteps. (2) Task Weights: During the early stages (higher timesteps) of the denoising process, DTR assigns a greater number of task-specific channels, leveraging the insight that diffusion models prioritize reconstructing global structure and perceptually rich contents in earlier stages, and focus on simple noise removal in later stages. Our experiments demonstrate that DTR consistently enhances the performance of diffusion models across various evaluation protocols, all without introducing additional parameters. Furthermore, DTR contributes to accelerating convergence during training. Finally, we show the complementarity between our architectural approach and existing MTL optimization techniques, providing a more complete view of MTL within the context of diffusion training.

The last decade has witnessed an experimental revolution in data science and machine learning, epitomised by deep learning methods. Indeed, many high-dimensional learning tasks previously thought to be beyond reach -- such as computer vision, playing Go, or protein folding -- are in fact feasible with appropriate computational scale. Remarkably, the essence of deep learning is built from two simple algorithmic principles: first, the notion of representation or feature learning, whereby adapted, often hierarchical, features capture the appropriate notion of regularity for each task, and second, learning by local gradient-descent type methods, typically implemented as backpropagation. While learning generic functions in high dimensions is a cursed estimation problem, most tasks of interest are not generic, and come with essential pre-defined regularities arising from the underlying low-dimensionality and structure of the physical world. This text is concerned with exposing these regularities through unified geometric principles that can be applied throughout a wide spectrum of applications. Such a 'geometric unification' endeavour, in the spirit of Felix Klein's Erlangen Program, serves a dual purpose: on one hand, it provides a common mathematical framework to study the most successful neural network architectures, such as CNNs, RNNs, GNNs, and Transformers. On the other hand, it gives a constructive procedure to incorporate prior physical knowledge into neural architectures and provide principled way to build future architectures yet to be invented.

This study proposes a hybrid deep-learning-metaheuristic framework with a bi-level architecture for road network design problems (NDPs). We train a graph neural network (GNN) to approximate the solution of the user equilibrium (UE) traffic assignment problem and use inferences made by the trained model to calculate fitness function evaluations of a genetic algorithm (GA) to approximate solutions for NDPs. Using three test networks, two NDP variants and an exact solver as benchmark, we show that on average, our proposed framework can provide solutions within 1.5% gap of the best results in less than 0.5% of the time used by the exact solution procedure. Our framework can be utilized within an expert system for infrastructure planning to determine the best infrastructure planning and management decisions under different scenarios. Given the flexibility of the framework, it can easily be adapted to many other decision problems that can be modeled as bi-level problems on graphs. Moreover, we foreseen interesting future research directions, thus we also put forward a brief research agenda for this topic. The key observation from our research that can shape future research is that the fitness function evaluation time using the inferences made by the GNN model was in the order of milliseconds, which points to an opportunity and a need for novel heuristics that 1) can cope well with noisy fitness function values provided by deep learning models, and 2) can use the significantly enlarged efficiency of the evaluation step to explore the search space effectively (rather than efficiently). This opens a new avenue for a modern class of metaheuristics that are crafted for use with AI-powered predictors.

Fracture is one of the main causes of failure in engineering structures. Phase field methods coupled with adaptive mesh refinement (AMR) techniques have been widely used to model crack propagation due to their ease of implementation and scalability. However, phase field methods can still be computationally demanding making them unfeasible for high-throughput design applications. Machine learning (ML) models such as Graph Neural Networks (GNNs) have shown their ability to emulate complex dynamic problems with speed-ups orders of magnitude faster compared to high-fidelity simulators. In this work, we present a dynamic mesh-based GNN framework for emulating phase field simulations of crack propagation with AMR for different crack configurations. The developed framework - ADAPTive mesh-based graph neural network (ADAPT-GNN) - exploits the benefits of both ML methods and AMR by describing the graph representation at each time-step as the refined mesh itself. Using ADAPT-GNN, we predict the evolution of displacement fields and scalar damage field (or phase field) with high accuracy compared to conventional phase field fracture model. We also compute crack stress fields with high accuracy using the predicted displacements and phase field parameter. Finally, we observe speed up of 15-36x compared to serial execution of the phase field model.

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.

Nowadays, neural networks act as a synonym for artificial intelligence. Present neural network models, although remarkably powerful, are inefficient both in terms of data and energy. Several alternative forms of neural networks have been proposed to address some of these problems. Specifically, spiking neural networks are suitable for efficient hardware implementations. However, effective learning algorithms for spiking networks remain elusive, although it is suspected that effective plasticity mechanisms could alleviate the problem of data efficiency. Here, we present a new framework for spiking neural networks - Spark - built upon the idea of modular design, from simple components to entire models. The aim of this framework is to provide an efficient and streamlined pipeline for spiking neural networks. We showcase this framework by solving the sparse-reward cartpole problem with simple plasticity mechanisms. We hope that a framework compatible with traditional ML pipelines may accelerate research in the area, specifically for continuous and unbatched learning, akin to the one animals exhibit.

Recent advances in neural reconstruction using posed image sequences have made remarkable progress. However, due to the lack of depth information, existing volumetric-based techniques simply duplicate 2D image features of the object surface along the entire camera ray. We contend this duplication introduces noise in empty and occluded spaces, posing challenges for producing high-quality 3D geometry. Drawing inspiration from traditional multi-view stereo methods, we propose an end-to-end 3D neural reconstruction framework CVRecon, designed to exploit the rich geometric embedding in the cost volumes to facilitate 3D geometric feature learning. Furthermore, we present Ray-contextual Compensated Cost Volume (RCCV), a novel 3D geometric feature representation that encodes view-dependent information with improved integrity and robustness. Through comprehensive experiments, we demonstrate that our approach significantly improves the reconstruction quality in various metrics and recovers clear fine details of the 3D geometries. Our extensive ablation studies provide insights into the development of effective 3D geometric feature learning schemes. Project page: https://cvrecon.ziyue.cool/

How to interact with LLMs through instructions has been widely studied by researchers. However, previous studies have treated the emergence of instructions and the training of LLMs on task data as separate processes, overlooking the inherent unity between the two. This paper proposes a neural network framework, VaiBot, that integrates VAE and VIB, designed to uniformly model, learn, and infer both deduction and induction tasks under LLMs. Through experiments, we demonstrate that VaiBot performs on par with existing baseline methods in terms of deductive capabilities while significantly surpassing them in inductive capabilities. We also find that VaiBot can scale up using general instruction-following data and exhibits excellent one-shot induction abilities. We finally synergistically integrate the deductive and inductive processes of VaiBot. Through T-SNE dimensionality reduction, we observe that its inductive-deductive process significantly improves the distribution of training parameters, enabling it to outperform baseline methods in inductive reasoning tasks. The code and data for this paper can be found at https://anonymous.4open.science/r/VaiBot-021F.

Taming diffusion models for generative segmentation has attracted increasing attention. While existing approaches primarily focus on architectural tweaks or training heuristics, there remains a limited understanding of the intrinsic mismatch between continuous flow matching objectives and discrete perception tasks. In this work, we revisit diffusion segmentation from the perspective of vector field learning. We identify two key limitations of the commonly used flow matching objective: gradient vanishing and trajectory traversing, which result in slow convergence and poor class separation. To tackle these issues, we propose a principled vector field reshaping strategy that augments the learned velocity field with a detached distance-aware correction term. This correction introduces both attractive and repulsive interactions, enhancing gradient magnitudes near centroids while preserving the original diffusion training framework. Furthermore, we design a computationally efficient, quasi-random category encoding scheme inspired by Kronecker sequences, which integrates seamlessly with an end-to-end pixel neural field framework for pixel-level semantic alignment. Extensive experiments consistently demonstrate significant improvements over vanilla flow matching approaches, substantially narrowing the performance gap between generative segmentation and strong discriminative specialists.

In this paper, we propose a novel neural network framework, the Legendre-Kolmogorov-Arnold Network (Legendre-KAN) method, designed to solve fully nonlinear Monge-Ampère equations with Dirichlet boundary conditions. The architecture leverages the orthogonality of Legendre polynomials as basis functions, significantly enhancing both convergence speed and solution accuracy compared to traditional methods. Furthermore, the Kolmogorov-Arnold representation theorem provides a strong theoretical foundation for the interpretability and optimization of the network. We demonstrate the effectiveness of the proposed method through numerical examples, involving both smooth and singular solutions in various dimensions. This work not only addresses the challenges of solving high-dimensional and singular Monge-Ampère equations but also highlights the potential of neural network-based approaches for complex partial differential equations. Additionally, the method is applied to the optimal transport problem in image mapping, showcasing its practical utility in geometric image transformation. This approach is expected to pave the way for further enhancement of KAN-based applications and numerical solutions of PDEs across a wide range of scientific and engineering fields.

The core challenge of high-dimensional and expensive black-box optimization (BBO) is how to obtain better performance faster with little function evaluation cost. The essence of the problem is how to design an efficient optimization strategy tailored to the target task. This paper designs a powerful optimization framework to automatically learn the optimization strategies from the target or cheap surrogate task without human intervention. However, current methods are weak for this due to poor representation of optimization strategy. To achieve this, 1) drawing on the mechanism of genetic algorithm, we propose a deep neural network framework called B2Opt, which has a stronger representation of optimization strategies based on survival of the fittest; 2) B2Opt can utilize the cheap surrogate functions of the target task to guide the design of the efficient optimization strategies. Compared to the state-of-the-art BBO baselines, B2Opt can achieve multiple orders of magnitude performance improvement with less function evaluation cost. We validate our proposal on high-dimensional synthetic functions and two real-world applications. We also find that deep B2Opt performs better than shallow ones.

We introduce neural lithography to address the 'design-to-manufacturing' gap in computational optics. Computational optics with large design degrees of freedom enable advanced functionalities and performance beyond traditional optics. However, the existing design approaches often overlook the numerical modeling of the manufacturing process, which can result in significant performance deviation between the design and the fabricated optics. To bridge this gap, we, for the first time, propose a fully differentiable design framework that integrates a pre-trained photolithography simulator into the model-based optical design loop. Leveraging a blend of physics-informed modeling and data-driven training using experimentally collected datasets, our photolithography simulator serves as a regularizer on fabrication feasibility during design, compensating for structure discrepancies introduced in the lithography process. We demonstrate the effectiveness of our approach through two typical tasks in computational optics, where we design and fabricate a holographic optical element (HOE) and a multi-level diffractive lens (MDL) using a two-photon lithography system, showcasing improved optical performance on the task-specific metrics.

Amazing progress has been made in controllable generative modeling, especially over the last few years. However, some challenges remain. One of them is precise and iterative object editing. In many of the current methods, trying to edit the generated image (for example, changing the color of a particular object in the scene or changing the background while keeping other elements unchanged) by changing the conditioning signals often leads to unintended global changes in the scene. In this work, we take the first steps to address the above challenges. Taking inspiration from the Universal Scene Descriptor (USD) standard developed in the computer graphics community, we introduce the "Neural Universal Scene Descriptor" or Neural USD. In this framework, we represent scenes and objects in a structured, hierarchical manner. This accommodates diverse signals, minimizes model-specific constraints, and enables per-object control over appearance, geometry, and pose. We further apply a fine-tuning approach which ensures that the above control signals are disentangled from one another. We evaluate several design considerations for our framework, demonstrating how Neural USD enables iterative and incremental workflows. More information at: https://escontrela.me/neural_usd .

Neural Architecture Search (NAS) has demonstrated its power on various AI accelerating platforms such as Field Programmable Gate Arrays (FPGAs) and Graphic Processing Units (GPUs). However, it remains an open problem, how to integrate NAS with Application-Specific Integrated Circuits (ASICs), despite them being the most powerful AI accelerating platforms. The major bottleneck comes from the large design freedom associated with ASIC designs. Moreover, with the consideration that multiple DNNs will run in parallel for different workloads with diverse layer operations and sizes, integrating heterogeneous ASIC sub-accelerators for distinct DNNs in one design can significantly boost performance, and at the same time further complicate the design space. To address these challenges, in this paper we build ASIC template set based on existing successful designs, described by their unique dataflows, so that the design space is significantly reduced. Based on the templates, we further propose a framework, namely NASAIC, which can simultaneously identify multiple DNN architectures and the associated heterogeneous ASIC accelerator design, such that the design specifications (specs) can be satisfied, while the accuracy can be maximized. Experimental results show that compared with successive NAS and ASIC design optimizations which lead to design spec violations, NASAIC can guarantee the results to meet the design specs with 17.77%, 2.49x, and 2.32x reductions on latency, energy, and area and with 0.76% accuracy loss. To the best of the authors' knowledge, this is the first work on neural architecture and ASIC accelerator design co-exploration.

The rapid advances in Vision Transformer (ViT) refresh the state-of-the-art performances in various vision tasks, overshadowing the conventional CNN-based models. This ignites a few recent striking-back research in the CNN world showing that pure CNN models can achieve as good performance as ViT models when carefully tuned. While encouraging, designing such high-performance CNN models is challenging, requiring non-trivial prior knowledge of network design. To this end, a novel framework termed Mathematical Architecture Design for Deep CNN (DeepMAD) is proposed to design high-performance CNN models in a principled way. In DeepMAD, a CNN network is modeled as an information processing system whose expressiveness and effectiveness can be analytically formulated by their structural parameters. Then a constrained mathematical programming (MP) problem is proposed to optimize these structural parameters. The MP problem can be easily solved by off-the-shelf MP solvers on CPUs with a small memory footprint. In addition, DeepMAD is a pure mathematical framework: no GPU or training data is required during network design. The superiority of DeepMAD is validated on multiple large-scale computer vision benchmark datasets. Notably on ImageNet-1k, only using conventional convolutional layers, DeepMAD achieves 0.7% and 1.5% higher top-1 accuracy than ConvNeXt and Swin on Tiny level, and 0.8% and 0.9% higher on Small level.

Designing accurate and efficient ConvNets for mobile devices is challenging because the design space is combinatorially large. Due to this, previous neural architecture search (NAS) methods are computationally expensive. ConvNet architecture optimality depends on factors such as input resolution and target devices. However, existing approaches are too expensive for case-by-case redesigns. Also, previous work focuses primarily on reducing FLOPs, but FLOP count does not always reflect actual latency. To address these, we propose a differentiable neural architecture search (DNAS) framework that uses gradient-based methods to optimize ConvNet architectures, avoiding enumerating and training individual architectures separately as in previous methods. FBNets, a family of models discovered by DNAS surpass state-of-the-art models both designed manually and generated automatically. FBNet-B achieves 74.1% top-1 accuracy on ImageNet with 295M FLOPs and 23.1 ms latency on a Samsung S8 phone, 2.4x smaller and 1.5x faster than MobileNetV2-1.3 with similar accuracy. Despite higher accuracy and lower latency than MnasNet, we estimate FBNet-B's search cost is 420x smaller than MnasNet's, at only 216 GPU-hours. Searched for different resolutions and channel sizes, FBNets achieve 1.5% to 6.4% higher accuracy than MobileNetV2. The smallest FBNet achieves 50.2% accuracy and 2.9 ms latency (345 frames per second) on a Samsung S8. Over a Samsung-optimized FBNet, the iPhone-X-optimized model achieves a 1.4x speedup on an iPhone X.

Recent advancements have highlighted that Large Language Models (LLMs) are prone to hallucinations when solving complex reasoning problems, leading to erroneous results. To tackle this issue, researchers incorporate Knowledge Graphs (KGs) to improve the reasoning ability of LLMs. However, existing methods face two limitations: 1) they typically assume that all answers to the questions are contained in KGs, neglecting the incompleteness issue of KGs, and 2) they treat the KG as a static repository and overlook the implicit logical reasoning structures inherent in KGs. In this paper, we introduce SymAgent, an innovative neural-symbolic agent framework that achieves collaborative augmentation between KGs and LLMs. We conceptualize KGs as dynamic environments and transform complex reasoning tasks into a multi-step interactive process, enabling KGs to participate deeply in the reasoning process. SymAgent consists of two modules: Agent-Planner and Agent-Executor. The Agent-Planner leverages LLM's inductive reasoning capability to extract symbolic rules from KGs, guiding efficient question decomposition. The Agent-Executor autonomously invokes predefined action tools to integrate information from KGs and external documents, addressing the issues of KG incompleteness. Furthermore, we design a self-learning framework comprising online exploration and offline iterative policy updating phases, enabling the agent to automatically synthesize reasoning trajectories and improve performance. Experimental results demonstrate that SymAgent with weak LLM backbones (i.e., 7B series) yields better or comparable performance compared to various strong baselines. Further analysis reveals that our agent can identify missing triples, facilitating automatic KG updates.

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to generate hypothetical MOFs by combining molecular building blocks in accordance with known network topologies. However, the ability of these methods to identify top-performing MOFs is often hindered by the limited diversity of the resulting chemical space. In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion model to respect the permutational and roto-translational symmetries. We comprehensively evaluate our model's capability to generate valid and novel MOF structures and its effectiveness in designing outstanding MOF materials for carbon capture applications with molecular simulations.

Large language model (LLM)-based agentic frameworks increasingly adopt the paradigm of dynamically generating task-specific agents. We suggest that not only agents but also specialized software modules for scientific and engineering tasks can be generated on demand. We demonstrate this concept in the field of solid mechanics. There, so-called constitutive models are required to describe the relationship between mechanical stress and body deformation. Constitutive models are essential for both the scientific understanding and industrial application of materials. However, even recent data-driven methods of constitutive modeling, such as constitutive artificial neural networks (CANNs), still require substantial expert knowledge and human labor. We present a framework in which an LLM generates a CANN on demand, tailored to a given material class and dataset provided by the user. The framework covers LLM-based architecture selection, integration of physical constraints, and complete code generation. Evaluation on three benchmark problems demonstrates that LLM-generated CANNs achieve accuracy comparable to or greater than manually engineered counterparts, while also exhibiting reliable generalization to unseen loading scenarios and extrapolation to large deformations. These findings indicate that LLM-based generation of physics-constrained neural networks can substantially reduce the expertise required for constitutive modeling and represent a step toward practical end-to-end automation.

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer architectures, we demonstrate a flexible framework to capture complex chemical structures. First trained on the QM9 dataset and a series of quantum mechanical properties (e.g. homo, lumo, free energy, heat capacity, etc.), we then generalize the model to study and design key properties of deep eutectic solvents. In addition to separate forward and inverse models, we also report an integrated fully prompt-based multi-task generative pretrained transformer model that solves multiple forward, inverse design, and prediction tasks, flexibly and within one model. We show that the multi-task generative model has the overall best performance and allows for flexible integration of multiple objectives, within one model, and for distinct chemistries, suggesting that synergies emerge during training of this large language model. Trained jointly in tasks related to the QM9 dataset and deep eutectic solvents (DESs), the model can predict various quantum mechanical properties and critical properties to achieve deep eutectic solvent behavior. Several novel combinations of DESs are proposed based on this framework.

AnalogVNN, a simulation framework built on PyTorch which can simulate the effects of optoelectronic noise, limited precision, and signal normalization present in photonic neural network accelerators. We use this framework to train and optimize linear and convolutional neural networks with up to 9 layers and ~1.7 million parameters, while gaining insights into how normalization, activation function, reduced precision, and noise influence accuracy in analog photonic neural networks. By following the same layer structure design present in PyTorch, the AnalogVNN framework allows users to convert most digital neural network models to their analog counterparts with just a few lines of code, taking full advantage of the open-source optimization, deep learning, and GPU acceleration libraries available through PyTorch. Code is available at https://analogvnn.github.io

The rapid evolution of artificial intelligence (AI) has shifted from static, data-driven models to dynamic systems capable of perceiving and interacting with real-world environments. Despite advancements in pattern recognition and symbolic reasoning, current AI systems, such as large language models, remain disembodied, unable to physically engage with the world. This limitation has driven the rise of embodied AI, where autonomous agents, such as humanoid robots, must navigate and manipulate unstructured environments with human-like adaptability. At the core of this challenge lies the concept of Neural Brain, a central intelligence system designed to drive embodied agents with human-like adaptability. A Neural Brain must seamlessly integrate multimodal sensing and perception with cognitive capabilities. Achieving this also requires an adaptive memory system and energy-efficient hardware-software co-design, enabling real-time action in dynamic environments. This paper introduces a unified framework for the Neural Brain of embodied agents, addressing two fundamental challenges: (1) defining the core components of Neural Brain and (2) bridging the gap between static AI models and the dynamic adaptability required for real-world deployment. To this end, we propose a biologically inspired architecture that integrates multimodal active sensing, perception-cognition-action function, neuroplasticity-based memory storage and updating, and neuromorphic hardware/software optimization. Furthermore, we also review the latest research on embodied agents across these four aspects and analyze the gap between current AI systems and human intelligence. By synthesizing insights from neuroscience, we outline a roadmap towards the development of generalizable, autonomous agents capable of human-level intelligence in real-world scenarios.

The quantized neural network (QNN) is an efficient approach for network compression and can be widely used in the implementation of FPGAs. This paper proposes a novel learning framework for n-bit QNNs, whose weights are constrained to the power of two. To solve the gradient vanishing problem, we propose a reconstructed gradient function for QNNs in back-propagation algorithm that can directly get the real gradient rather than estimating an approximate gradient of the expected loss. We also propose a novel QNN structure named n-BQ-NN, which uses shift operation to replace the multiply operation and is more suitable for the inference on FPGAs. Furthermore, we also design a shift vector processing element (SVPE) array to replace all 16-bit multiplications with SHIFT operations in convolution operation on FPGAs. We also carry out comparable experiments to evaluate our framework. The experimental results show that the quantized models of ResNet, DenseNet and AlexNet through our learning framework can achieve almost the same accuracies with the original full-precision models. Moreover, when using our learning framework to train our n-BQ-NN from scratch, it can achieve state-of-the-art results compared with typical low-precision QNNs. Experiments on Xilinx ZCU102 platform show that our n-BQ-NN with our SVPE can execute 2.9 times faster than with the vector processing element (VPE) in inference. As the SHIFT operation in our SVPE array will not consume Digital Signal Processings (DSPs) resources on FPGAs, the experiments have shown that the use of SVPE array also reduces average energy consumption to 68.7% of the VPE array with 16-bit.

Automated neural network architecture design remains a significant challenge in computer vision. Task diversity and computational constraints require both effective architectures and efficient search methods. Large Language Models (LLMs) present a promising alternative to computationally intensive Neural Architecture Search (NAS), but their application to architecture generation in computer vision has not been systematically studied, particularly regarding prompt engineering and validation strategies. Building on the task-agnostic NNGPT/LEMUR framework, this work introduces and validates two key contributions for computer vision. First, we present Few-Shot Architecture Prompting (FSAP), the first systematic study of the number of supporting examples (n = 1, 2, 3, 4, 5, 6) for LLM-based architecture generation. We find that using n = 3 examples best balances architectural diversity and context focus for vision tasks. Second, we introduce Whitespace-Normalized Hash Validation, a lightweight deduplication method (less than 1 ms) that provides a 100x speedup over AST parsing and prevents redundant training of duplicate computer vision architectures. In large-scale experiments across seven computer vision benchmarks (MNIST, CIFAR-10, CIFAR-100, CelebA, ImageNette, SVHN, Places365), we generated 1,900 unique architectures. We also introduce a dataset-balanced evaluation methodology to address the challenge of comparing architectures across heterogeneous vision tasks. These contributions provide actionable guidelines for LLM-based architecture search in computer vision and establish rigorous evaluation practices, making automated design more accessible to researchers with limited computational resources.

Realistic digital garment modeling remains a labor-intensive task due to the intricate process of translating 2D sewing patterns into high-fidelity, simulation-ready 3D garments. We introduce GarmageNet, a unified generative framework that automates the creation of 2D sewing patterns, the construction of sewing relationships, and the synthesis of 3D garment initializations compatible with physics-based simulation. Central to our approach is Garmage, a novel garment representation that encodes each panel as a structured geometry image, effectively bridging the semantic and geometric gap between 2D structural patterns and 3D garment shapes. GarmageNet employs a latent diffusion transformer to synthesize panel-wise geometry images and integrates GarmageJigsaw, a neural module for predicting point-to-point sewing connections along panel contours. To support training and evaluation, we build GarmageSet, a large-scale dataset comprising over 10,000 professionally designed garments with detailed structural and style annotations. Our method demonstrates versatility and efficacy across multiple application scenarios, including scalable garment generation from multi-modal design concepts (text prompts, sketches, photographs), automatic modeling from raw flat sewing patterns, pattern recovery from unstructured point clouds, and progressive garment editing using conventional instructions-laying the foundation for fully automated, production-ready pipelines in digital fashion. Project page: https://style3d.github.io/garmagenet.

The electronic design automation of analog circuits has been a longstanding challenge in the integrated circuit field due to the huge design space and complex design trade-offs among circuit specifications. In the past decades, intensive research efforts have mostly been paid to automate the transistor sizing with a given circuit topology. By recognizing the graph nature of circuits, this paper presents a Circuit Graph Neural Network (CktGNN) that simultaneously automates the circuit topology generation and device sizing based on the encoder-dependent optimization subroutines. Particularly, CktGNN encodes circuit graphs using a two-level GNN framework (of nested GNN) where circuits are represented as combinations of subgraphs in a known subgraph basis. In this way, it significantly improves design efficiency by reducing the number of subgraphs to perform message passing. Nonetheless, another critical roadblock to advancing learning-assisted circuit design automation is a lack of public benchmarks to perform canonical assessment and reproducible research. To tackle the challenge, we introduce Open Circuit Benchmark (OCB), an open-sourced dataset that contains 10K distinct operational amplifiers with carefully-extracted circuit specifications. OCB is also equipped with communicative circuit generation and evaluation capabilities such that it can help to generalize CktGNN to design various analog circuits by producing corresponding datasets. Experiments on OCB show the extraordinary advantages of CktGNN through representation-based optimization frameworks over other recent powerful GNN baselines and human experts' manual designs. Our work paves the way toward a learning-based open-sourced design automation for analog circuits. Our source code is available at https://github.com/zehao-dong/CktGNN.

In this paper, we present and implement a multi-dimensional, modular framework for performing deep argument analysis (DeepA2) using current pre-trained language models (PTLMs). ArgumentAnalyst -- a T5 model (Raffel et al. 2020) set up and trained within DeepA2 -- reconstructs argumentative texts, which advance an informal argumentation, as valid arguments: It inserts, e.g., missing premises and conclusions, formalizes inferences, and coherently links the logical reconstruction to the source text. We create a synthetic corpus for deep argument analysis, and evaluate ArgumentAnalyst on this new dataset as well as on existing data, specifically EntailmentBank (Dalvi et al. 2021). Our empirical findings vindicate the overall framework and highlight the advantages of a modular design, in particular its ability to emulate established heuristics (such as hermeneutic cycles), to explore the model's uncertainty, to cope with the plurality of correct solutions (underdetermination), and to exploit higher-order evidence.

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.

This research introduces an innovative AI-driven multi-agent framework specifically designed for creating immersive audiobooks. Leveraging neural text-to-speech synthesis with FastSpeech 2 and VALL-E for expressive narration and character-specific voices, the framework employs advanced language models to automatically interpret textual narratives and generate realistic spatial audio effects. These sound effects are dynamically synchronized with the storyline through sophisticated temporal integration methods, including Dynamic Time Warping (DTW) and recurrent neural networks (RNNs). Diffusion-based generative models combined with higher-order ambisonics (HOA) and scattering delay networks (SDN) enable highly realistic 3D soundscapes, substantially enhancing listener immersion and narrative realism. This technology significantly advances audiobook applications, providing richer experiences for educational content, storytelling platforms, and accessibility solutions for visually impaired audiences. Future work will address personalization, ethical management of synthesized voices, and integration with multi-sensory platforms.

Generating novel active molecules for a given protein is an extremely challenging task for generative models that requires an understanding of the complex physical interactions between the molecule and its environment. In this paper, we present a novel generative model, BindGPT which uses a conceptually simple but powerful approach to create 3D molecules within the protein's binding site. Our model produces molecular graphs and conformations jointly, eliminating the need for an extra graph reconstruction step. We pretrain BindGPT on a large-scale dataset and fine-tune it with reinforcement learning using scores from external simulation software. We demonstrate how a single pretrained language model can serve at the same time as a 3D molecular generative model, conformer generator conditioned on the molecular graph, and a pocket-conditioned 3D molecule generator. Notably, the model does not make any representational equivariance assumptions about the domain of generation. We show how such simple conceptual approach combined with pretraining and scaling can perform on par or better than the current best specialized diffusion models, language models, and graph neural networks while being two orders of magnitude cheaper to sample.

Physics-Informed Neural Networks (PINNs) have emerged as a promising deep learning framework for approximating numerical solutions to partial differential equations (PDEs). However, conventional PINNs, relying on multilayer perceptrons (MLP), neglect the crucial temporal dependencies inherent in practical physics systems and thus fail to propagate the initial condition constraints globally and accurately capture the true solutions under various scenarios. In this paper, we introduce a novel Transformer-based framework, termed PINNsFormer, designed to address this limitation. PINNsFormer can accurately approximate PDE solutions by utilizing multi-head attention mechanisms to capture temporal dependencies. PINNsFormer transforms point-wise inputs into pseudo sequences and replaces point-wise PINNs loss with a sequential loss. Additionally, it incorporates a novel activation function, Wavelet, which anticipates Fourier decomposition through deep neural networks. Empirical results demonstrate that PINNsFormer achieves superior generalization ability and accuracy across various scenarios, including PINNs failure modes and high-dimensional PDEs. Moreover, PINNsFormer offers flexibility in integrating existing learning schemes for PINNs, further enhancing its performance.

Recent prevailing works on graph machine learning typically follow a similar methodology that involves designing advanced variants of graph neural networks (GNNs) to maintain the superior performance of GNNs on different graphs. In this paper, we aim to streamline the GNN design process and leverage the advantages of Large Language Models (LLMs) to improve the performance of GNNs on downstream tasks. We formulate a new paradigm, coined "LLMs-as-Consultants," which integrates LLMs with GNNs in an interactive manner. A framework named LOGIN (LLM Consulted GNN training) is instantiated, empowering the interactive utilization of LLMs within the GNN training process. First, we attentively craft concise prompts for spotted nodes, carrying comprehensive semantic and topological information, and serving as input to LLMs. Second, we refine GNNs by devising a complementary coping mechanism that utilizes the responses from LLMs, depending on their correctness. We empirically evaluate the effectiveness of LOGIN on node classification tasks across both homophilic and heterophilic graphs. The results illustrate that even basic GNN architectures, when employed within the proposed LLMs-as-Consultants paradigm, can achieve comparable performance to advanced GNNs with intricate designs. Our codes are available at https://github.com/QiaoYRan/LOGIN.

We report a mixture of expert strategy to create fine-tuned large language models using a deep layer-wise token-level approach based on low-rank adaptation (LoRA). Starting with a set of pre-trained LoRA adapters, we propose a gating strategy that uses the hidden states to dynamically mix adapted layers, allowing the resulting X-LoRA model to draw upon different capabilities and create never-before-used deep layer-wise combinations of adaptations are established to solve specific tasks. The design is inspired by the biological principles of universality and diversity, where neural network building blocks are reused in different hierarchical manifestations. Hence, the X-LoRA model can be easily implemented for any existing large language model (LLM) without a need for modifications of the underlying structure. We develop a tailored X-LoRA model that offers scientific capabilities including forward/inverse analysis tasks and enhanced reasoning capability, focused on biomaterial analysis, protein mechanics and design. The impact of this work include access to readily expandable, adaptable and changeable models with strong domain knowledge and the capability to integrate across areas of knowledge. With the X-LoRA model featuring experts in biology, mathematics, reasoning, bio-inspired materials, mechanics and materials, chemistry, and protein mechanics we conduct a series of physics-focused case studies. We examine knowledge recall, protein mechanics forward/inverse tasks, protein design, and adversarial agentic modeling including ontological knowledge graphs. The model is capable not only of making quantitative predictions of nanomechanical properties of proteins, but also reasons over the results and correctly predicts likely mechanisms that explain distinct molecular behaviors.

Runtime energy management has become quintessential for multi-sensor autonomous systems at the edge for achieving high performance given the platform constraints. Typical for such systems, however, is to have their controllers designed with formal guarantees on safety that precede in priority such optimizations, which in turn limits their application in real settings. In this paper, we propose a novel energy optimization framework that is aware of the autonomous system's safety state, and leverages it to regulate the application of energy optimization methods so that the system's formal safety properties are preserved. In particular, through the formal characterization of a system's safety state as a dynamic processing deadline, the computing workloads of the underlying models can be adapted accordingly. For our experiments, we model two popular runtime energy optimization methods, offloading and gating, and simulate an autonomous driving system (ADS) use-case in the CARLA simulation environment with performance characterizations obtained from the standard Nvidia Drive PX2 ADS platform. Our results demonstrate that through a formal awareness of the perceived risks in the test case scenario, energy efficiency gains are still achieved (reaching 89.9%) while maintaining the desired safety properties.

Recent years have witnessed the great success of Graph Neural Networks (GNNs) in handling graph-related tasks. However, MLPs remain the primary workhorse for practical industrial applications due to their desirable inference efficiency and scalability. To reduce their gaps, one can directly distill knowledge from a well-designed teacher GNN to a student MLP, which is termed as GNN-to-MLP distillation. However, the process of distillation usually entails a loss of information, and ``which knowledge patterns of GNNs are more likely to be left and distilled into MLPs?" becomes an important question. In this paper, we first factorize the knowledge learned by GNNs into low- and high-frequency components in the spectral domain and then derive their correspondence in the spatial domain. Furthermore, we identified a potential information drowning problem for existing GNN-to-MLP distillation, i.e., the high-frequency knowledge of the pre-trained GNNs may be overwhelmed by the low-frequency knowledge during distillation; we have described in detail what it represents, how it arises, what impact it has, and how to deal with it. In this paper, we propose an efficient Full-Frequency GNN-to-MLP (FF-G2M) distillation framework, which extracts both low-frequency and high-frequency knowledge from GNNs and injects it into MLPs. Extensive experiments show that FF-G2M improves over the vanilla MLPs by 12.6% and outperforms its corresponding teacher GNNs by 2.6% averaged over six graph datasets and three common GNN architectures.

The COVID-19 pandemic has spread globally for several months. Because its transmissibility and high pathogenicity seriously threaten people's lives, it is crucial to accurately and quickly detect COVID-19 infection. Many recent studies have shown that deep learning (DL) based solutions can help detect COVID-19 based on chest CT scans. However, most existing work focuses on 2D datasets, which may result in low quality models as the real CT scans are 3D images. Besides, the reported results span a broad spectrum on different datasets with a relatively unfair comparison. In this paper, we first use three state-of-the-art 3D models (ResNet3D101, DenseNet3D121, and MC3\_18) to establish the baseline performance on the three publicly available chest CT scan datasets. Then we propose a differentiable neural architecture search (DNAS) framework to automatically search for the 3D DL models for 3D chest CT scans classification with the Gumbel Softmax technique to improve the searching efficiency. We further exploit the Class Activation Mapping (CAM) technique on our models to provide the interpretability of the results. The experimental results show that our automatically searched models (CovidNet3D) outperform the baseline human-designed models on the three datasets with tens of times smaller model size and higher accuracy. Furthermore, the results also verify that CAM can be well applied in CovidNet3D for COVID-19 datasets to provide interpretability for medical diagnosis.

In 3D human pose and shape estimation, SMPLify remains a robust baseline that solves inverse kinematics (IK) through iterative optimization. However, its high computational cost limits its practicality. Recent advances across domains have shown that replacing iterative optimization with data-driven neural networks can achieve significant runtime improvements without sacrificing accuracy. Motivated by this trend, we propose Learnable SMPLify, a neural framework that replaces the iterative fitting process in SMPLify with a single-pass regression model. The design of our framework targets two core challenges in neural IK: data construction and generalization. To enable effective training, we propose a temporal sampling strategy that constructs initialization-target pairs from sequential frames. To improve generalization across diverse motions and unseen poses, we propose a human-centric normalization scheme and residual learning to narrow the solution space. Learnable SMPLify supports both sequential inference and plug-in post-processing to refine existing image-based estimators. Extensive experiments demonstrate that our method establishes itself as a practical and simple baseline: it achieves nearly 200x faster runtime compared to SMPLify, generalizes well to unseen 3DPW and RICH, and operates in a model-agnostic manner when used as a plug-in tool on LucidAction. The code is available at https://github.com/Charrrrrlie/Learnable-SMPLify.

CLAX is a JAX-based library that implements classic click models using modern gradient-based optimization. While neural click models have emerged over the past decade, complex click models based on probabilistic graphical models (PGMs) have not systematically adopted gradient-based optimization, preventing practitioners from leveraging modern deep learning frameworks while preserving the interpretability of classic models. CLAX addresses this gap by replacing EM-based optimization with direct gradient-based optimization in a numerically stable manner. The framework's modular design enables the integration of any component, from embeddings and deep networks to custom modules, into classic click models for end-to-end optimization. We demonstrate CLAX's efficiency by running experiments on the full Baidu-ULTR dataset comprising over a billion user sessions in approx 2 hours on a single GPU, orders of magnitude faster than traditional EM approaches. CLAX implements ten classic click models, serving both industry practitioners seeking to understand user behavior and improve ranking performance at scale and researchers developing new click models. CLAX is available at: https://github.com/philipphager/clax

Recent advances in neural rendering imply a future of widespread visual data distributions through sharing NeRF model weights. However, while common visual data (images and videos) have standard approaches to embed ownership or copyright information explicitly or subtly, the problem remains unexplored for the emerging NeRF format. We present StegaNeRF, a method for steganographic information embedding in NeRF renderings. We design an optimization framework allowing accurate hidden information extractions from images rendered by NeRF, while preserving its original visual quality. We perform experimental evaluations of our method under several potential deployment scenarios, and we further discuss the insights discovered through our analysis. StegaNeRF signifies an initial exploration into the novel problem of instilling customizable, imperceptible, and recoverable information to NeRF renderings, with minimal impact to rendered images. Project page: https://xggnet.github.io/StegaNeRF/.

Conventional recommender systems are required to train the recommendation model using a centralized database. However, due to data privacy concerns, this is often impractical when multi-parties are involved in recommender system training. Federated learning appears as an excellent solution to the data isolation and privacy problem. Recently, Graph neural network (GNN) is becoming a promising approach for federated recommender systems. However, a key challenge is to conduct embedding propagation while preserving the privacy of the graph structure. Few studies have been conducted on the federated GNN-based recommender system. Our study proposes the first vertical federated GNN-based recommender system, called VerFedGNN. We design a framework to transmit: (i) the summation of neighbor embeddings using random projection, and (ii) gradients of public parameter perturbed by ternary quantization mechanism. Empirical studies show that VerFedGNN has competitive prediction accuracy with existing privacy preserving GNN frameworks while enhanced privacy protection for users' interaction information.

Neural material representations are becoming a popular way to represent materials for rendering. They are more expressive than analytic models and occupy less memory than tabulated BTFs. However, existing neural materials are immutable, meaning that their output for a certain query of UVs, camera, and light vector is fixed once they are trained. While this is practical when there is no need to edit the material, it can become very limiting when the fragment of the material used for training is too small or not tileable, which frequently happens when the material has been captured with a gonioreflectometer. In this paper, we propose a novel neural material representation which jointly tackles the problems of BTF compression, tiling, and extrapolation. At test time, our method uses a guidance image as input to condition the neural BTF to the structural features of this input image. Then, the neural BTF can be queried as a regular BTF using UVs, camera, and light vectors. Every component in our framework is purposefully designed to maximize BTF encoding quality at minimal parameter count and computational complexity, achieving competitive compression rates compared with previous work. We demonstrate the results of our method on a variety of synthetic and captured materials, showing its generality and capacity to learn to represent many optical properties.

We present Marian, an efficient and self-contained Neural Machine Translation framework with an integrated automatic differentiation engine based on dynamic computation graphs. Marian is written entirely in C++. We describe the design of the encoder-decoder framework and demonstrate that a research-friendly toolkit can achieve high training and translation speed.

Despite advances in the programmable logic capabilities of modern trigger systems, a significant bottleneck remains in the amount of data to be transported from the detector to off-detector logic where trigger decisions are made. We demonstrate that a neural network autoencoder model can be implemented in a radiation tolerant ASIC to perform lossy data compression alleviating the data transmission problem while preserving critical information of the detector energy profile. For our application, we consider the high-granularity calorimeter from the CMS experiment at the CERN Large Hadron Collider. The advantage of the machine learning approach is in the flexibility and configurability of the algorithm. By changing the neural network weights, a unique data compression algorithm can be deployed for each sensor in different detector regions, and changing detector or collider conditions. To meet area, performance, and power constraints, we perform a quantization-aware training to create an optimized neural network hardware implementation. The design is achieved through the use of high-level synthesis tools and the hls4ml framework, and was processed through synthesis and physical layout flows based on a LP CMOS 65 nm technology node. The flow anticipates 200 Mrad of ionizing radiation to select gates, and reports a total area of 3.6 mm^2 and consumes 95 mW of power. The simulated energy consumption per inference is 2.4 nJ. This is the first radiation tolerant on-detector ASIC implementation of a neural network that has been designed for particle physics applications.

Analog front-end design heavily relies on specialized human expertise and costly trial-and-error simulations, which motivated many prior works on analog design automation. However, efficient and effective exploration of the vast and complex design space remains constrained by the time-consuming nature of SPICE simulations, making effective design automation a challenging endeavor. In this paper, we introduce INSIGHT, a GPU-powered, technology-agnostic, effective universal neural simulator in the analog front-end design automation loop. INSIGHT accurately predicts the performance metrics of analog circuits across various technologies with just a few microseconds of inference time. Notably, its autoregressive capabilities enable INSIGHT to accurately predict simulation-costly critical transient specifications leveraging less expensive performance metric information. The low cost and high fidelity feature make INSIGHT a good substitute for standard simulators in analog front-end optimization frameworks. INSIGHT is compatible with any optimization framework, facilitating enhanced design space exploration for sample efficiency through sophisticated offline learning and adaptation techniques. Our experiments demonstrate that INSIGHT-M, a model-based batch reinforcement learning sizing framework with INSIGHT as the accurate surrogate, only requires < 20 real-time simulations with 100-1000x lower simulation costs and significant speedup over existing sizing methods.

Recent NeRF methods on large-scale scenes have underlined the importance of scene decomposition for scalable NeRFs. Although achieving reasonable scalability, there are several critical problems remaining unexplored, i.e., learnable decomposition, modeling scene heterogeneity, and modeling efficiency. In this paper, we introduce Switch-NeRF++, a Heterogeneous Mixture of Hash Experts (HMoHE) network that addresses these challenges within a unified framework. It is a highly scalable NeRF that learns heterogeneous decomposition and heterogeneous NeRFs efficiently for large-scale scenes in an end-to-end manner. In our framework, a gating network learns to decomposes scenes and allocates 3D points to specialized NeRF experts. This gating network is co-optimized with the experts, by our proposed Sparsely Gated Mixture of Experts (MoE) NeRF framework. We incorporate a hash-based gating network and distinct heterogeneous hash experts. The hash-based gating efficiently learns the decomposition of the large-scale scene. The distinct heterogeneous hash experts consist of hash grids of different resolution ranges, enabling effective learning of the heterogeneous representation of different scene parts. These design choices make our framework an end-to-end and highly scalable NeRF solution for real-world large-scale scene modeling to achieve both quality and efficiency. We evaluate our accuracy and scalability on existing large-scale NeRF datasets and a new dataset with very large-scale scenes (>6.5km^2) from UrbanBIS. Extensive experiments demonstrate that our approach can be easily scaled to various large-scale scenes and achieve state-of-the-art scene rendering accuracy. Furthermore, our method exhibits significant efficiency, with an 8x acceleration in training and a 16x acceleration in rendering compared to Switch-NeRF. Codes will be released in https://github.com/MiZhenxing/Switch-NeRF.

Formally verifying properties of software code has been a highly desirable task, especially with the emergence of LLM-generated code. In the same vein, they provide an interesting avenue for the exploration of formal verification and mechanistic interpretability. Since the introduction of code-specific models, despite their successes in generating code in Lean4 and Isabelle, the task of generalized theorem proving still remains far from being fully solved and will be a benchmark for reasoning capability in LLMs. In this work, we introduce a framework that generates whole proofs in a formal language to be used within systems that utilize the power of built-in tactics and off-the-shelf automated theorem provers. Our framework includes 3 components: generating natural language statements of the code to be verified, an LLM that generates formal proofs for the given statement, and a module employing heuristics for building the final proof. To train the LLM, we employ a 2-stage fine-tuning process, where we first use SFT-based training to enable the model to generate syntactically correct Isabelle code and then RL-based training that encourages the model to generate proofs verified by a theorem prover. We validate our framework using the miniF2F-test benchmark and the Isabelle proof assistant and design a use case to verify the correctness of the AWS S3 bucket access policy code. We also curate a dataset based on the FVEL\textnormal{ER} dataset for future training tasks.

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.

With the emergence of powerful representations of continuous data in the form of neural fields, there is a need for discretization invariant learning: an approach for learning maps between functions on continuous domains without being sensitive to how the function is sampled. We present a new framework for understanding and designing discretization invariant neural networks (DI-Nets), which generalizes many discrete networks such as convolutional neural networks as well as continuous networks such as neural operators. Our analysis establishes upper bounds on the deviation in model outputs under different finite discretizations, and highlights the central role of point set discrepancy in characterizing such bounds. This insight leads to the design of a family of neural networks driven by numerical integration via quasi-Monte Carlo sampling with discretizations of low discrepancy. We prove by construction that DI-Nets universally approximate a large class of maps between integrable function spaces, and show that discretization invariance also describes backpropagation through such models. Applied to neural fields, convolutional DI-Nets can learn to classify and segment visual data under various discretizations, and sometimes generalize to new types of discretizations at test time. Code: https://github.com/clintonjwang/DI-net.

Single-atom catalysts (SACs) have emerged as frontiers for catalyzing chemical reactions, yet the diverse combinations of active elements and support materials, the nature of coordination environments, elude traditional methodologies in searching optimal SAC systems with superior catalytic performance. Herein, by integrating multi-branch Convolutional Neural Network (CNN) analysis models to hybrid descriptor based activity volcano plot, 2D SAC system composed of diverse metallic single atoms anchored on six type of 2D supports, including graphitic carbon nitride, nitrogen-doped graphene, graphene with dual-vacancy, black phosphorous, boron nitride, and C2N, are screened for efficient CO2RR. Starting from establishing a correlation map between the adsorption energies of intermediates and diverse electronic and elementary descriptors, sole singular descriptor lost magic to predict catalytic activity. Deep learning method utilizing multi-branch CNN model therefore was employed, using 2D electronic density of states as input to predict adsorption energies. Hybrid-descriptor enveloping both C- and O-types of CO2RR intermediates was introduced to construct volcano plots and limiting potential periodic table, aiming for intuitive screening of catalyst candidates for efficient CO2 reduction to CH4. The eDOS occlusion experiments were performed to unravel individual orbital contribution to adsorption energy. To explore the electronic scale principle governing practical engineering catalytic CO2RR activity, orbitalwise eDOS shifting experiments based on CNN model were employed. The study involves examining the adsorption energy and, consequently, catalytic activities while varying supported single atoms. This work offers a tangible framework to inform both theoretical screening and experimental synthesis, thereby paving the way for systematically designing efficient SACs.

Neural Architecture Search (NAS) aims to facilitate the design of deep networks for new tasks. Existing techniques rely on two stages: searching over the architecture space and validating the best architecture. NAS algorithms are currently compared solely based on their results on the downstream task. While intuitive, this fails to explicitly evaluate the effectiveness of their search strategies. In this paper, we propose to evaluate the NAS search phase. To this end, we compare the quality of the solutions obtained by NAS search policies with that of random architecture selection. We find that: (i) On average, the state-of-the-art NAS algorithms perform similarly to the random policy; (ii) the widely-used weight sharing strategy degrades the ranking of the NAS candidates to the point of not reflecting their true performance, thus reducing the effectiveness of the search process. We believe that our evaluation framework will be key to designing NAS strategies that consistently discover architectures superior to random ones.

We present LLM-ABR, the first system that utilizes the generative capabilities of large language models (LLMs) to autonomously design adaptive bitrate (ABR) algorithms tailored for diverse network characteristics. Operating within a reinforcement learning framework, LLM-ABR empowers LLMs to design key components such as states and neural network architectures. We evaluate LLM-ABR across diverse network settings, including broadband, satellite, 4G, and 5G. LLM-ABR consistently outperforms default ABR algorithms.

Understanding the training dynamics of deep neural networks remains a major open problem, with physics-inspired approaches offering promising insights. Building on this perspective, we develop a thermodynamic framework to describe the stationary distributions of stochastic gradient descent (SGD) with weight decay for scale-invariant neural networks, a setting that both reflects practical architectures with normalization layers and permits theoretical analysis. We establish analogies between training hyperparameters (e.g., learning rate, weight decay) and thermodynamic variables such as temperature, pressure, and volume. Starting with a simplified isotropic noise model, we uncover a close correspondence between SGD dynamics and ideal gas behavior, validated through theory and simulation. Extending to training of neural networks, we show that key predictions of the framework, including the behavior of stationary entropy, align closely with experimental observations. This framework provides a principled foundation for interpreting training dynamics and may guide future work on hyperparameter tuning and the design of learning rate schedulers.

The Unconstrained Feature Model (UFM) is a mathematical framework that enables closed-form approximations for minimal training loss and related performance measures in deep neural networks (DNNs). This paper leverages the UFM to provide qualitative insights into neural multivariate regression, a critical task in imitation learning, robotics, and reinforcement learning. Specifically, we address two key questions: (1) How do multi-task models compare to multiple single-task models in terms of training performance? (2) Can whitening and normalizing regression targets improve training performance? The UFM theory predicts that multi-task models achieve strictly smaller training MSE than multiple single-task models when the same or stronger regularization is applied to the latter, and our empirical results confirm these findings. Regarding whitening and normalizing regression targets, the UFM theory predicts that they reduce training MSE when the average variance across the target dimensions is less than one, and our empirical results once again confirm these findings. These findings highlight the UFM as a powerful framework for deriving actionable insights into DNN design and data pre-processing strategies.

Speech restoration aims to remove distortions in speech signals. Prior methods mainly focus on a single type of distortion, such as speech denoising or dereverberation. However, speech signals can be degraded by several different distortions simultaneously in the real world. It is thus important to extend speech restoration models to deal with multiple distortions. In this paper, we introduce VoiceFixer, a unified framework for high-fidelity speech restoration. VoiceFixer restores speech from multiple distortions (e.g., noise, reverberation, and clipping) and can expand degraded speech (e.g., noisy speech) with a low bandwidth to 44.1 kHz full-bandwidth high-fidelity speech. We design VoiceFixer based on (1) an analysis stage that predicts intermediate-level features from the degraded speech, and (2) a synthesis stage that generates waveform using a neural vocoder. Both objective and subjective evaluations show that VoiceFixer is effective on severely degraded speech, such as real-world historical speech recordings. Samples of VoiceFixer are available at https://haoheliu.github.io/voicefixer.

The black-box nature of deep neural networks (DNN) has brought to attention the issues of transparency and fairness. Deep Reinforcement Learning (Deep RL or DRL), which uses DNN to learn its policy, value functions etc, is thus also subject to similar concerns. This paper proposes a way to circumvent the issues through the bottom-up design of neural networks with detailed interpretability, where each neuron or layer has its own meaning and utility that corresponds to humanly understandable concept. The framework introduced in this paper is called the Self Reward Design (SRD), inspired by the Inverse Reward Design, and this interpretable design can (1) solve the problem by pure design (although imperfectly) and (2) be optimized like a standard DNN. With deliberate human designs, we show that some RL problems such as lavaland and MuJoCo can be solved using a model constructed with standard NN components with few parameters. Furthermore, with our fish sale auction example, we demonstrate how SRD is used to address situations that will not make sense if black-box models are used, where humanly-understandable semantic-based decision is required.

Identifying significant references within the complex interrelations of a citation knowledge graph is challenging, which encompasses connections through citations, authorship, keywords, and other relational attributes. The Paper Source Tracing (PST) task seeks to automate the identification of pivotal references for given scholarly articles utilizing advanced data mining techniques. In the KDD CUP 2024, we design a recommendation-based framework tailored for the PST task. This framework employs the Neural Collaborative Filtering (NCF) model to generate final predictions. To process the textual attributes of the papers and extract input features for the model, we utilize SciBERT, a pre-trained language model. According to the experimental results, our method achieved a score of 0.37814 on the Mean Average Precision (MAP) metric, outperforming baseline models and ranking 11th among all participating teams. The source code is publicly available at https://github.com/MyLove-XAB/KDDCupFinal.

Recent work on neural algorithmic reasoning has investigated the reasoning capabilities of neural networks, effectively demonstrating they can learn to execute classical algorithms on unseen data coming from the train distribution. However, the performance of existing neural reasoners significantly degrades on out-of-distribution (OOD) test data, where inputs have larger sizes. In this work, we make an important observation: there are many different inputs for which an algorithm will perform certain intermediate computations identically. This insight allows us to develop data augmentation procedures that, given an algorithm's intermediate trajectory, produce inputs for which the target algorithm would have exactly the same next trajectory step. Then, we employ a causal framework to design a corresponding self-supervised objective, and we prove that it improves the OOD generalisation capabilities of the reasoner. We evaluate our method on the CLRS algorithmic reasoning benchmark, where we show up to 3times improvements on the OOD test data.

De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural networks appeared recently and show promising results. However, the new models have not been profiled on consistent tasks, and comparative studies to well-established algorithms have only seldom been performed. To standardize the assessment of both classical and neural models for de novo molecular design, we propose an evaluation framework, GuacaMol, based on a suite of standardized benchmarks. The benchmark tasks encompass measuring the fidelity of the models to reproduce the property distribution of the training sets, the ability to generate novel molecules, the exploration and exploitation of chemical space, and a variety of single and multi-objective optimization tasks. The benchmarking open-source Python code, and a leaderboard can be found on https://benevolent.ai/guacamol

Network pruning, aimed at reducing network size while preserving accuracy, has attracted significant research interest. Numerous pruning techniques have been proposed over time. They are becoming increasingly effective, but more complex and harder to interpret as well. Given the inherent complexity of neural networks, we argue that manually designing pruning criteria has reached a bottleneck. To address this, we propose a novel approach in which we "use a neural network to prune neural networks". More specifically, we introduce the newly developed idea of metanetwork from meta-learning into pruning. A metanetwork is a network that takes another network as input and produces a modified network as output. In this paper, we first establish a bijective mapping between neural networks and graphs, and then employ a graph neural network as our metanetwork. We train a metanetwork that learns the pruning strategy automatically which can transform a network that is hard to prune into another network that is much easier to prune. Once the metanetwork is trained, our pruning needs nothing more than a feedforward through the metanetwork and the standard finetuning to prune at state-of-the-art. Our method achieved outstanding results on many popular and representative pruning tasks (including ResNet56 on CIFAR10, VGG19 on CIFAR100, ResNet50 on ImageNet). Our code is available at https://github.com/Yewei-Liu/MetaPruning

Multispectral satellite images play a vital role in agriculture, fisheries, and environmental monitoring. However, their high dimensionality, large data volumes, and diverse spatial resolutions across multiple channels pose significant challenges for data compression and analysis. This paper presents ImpliSat, a unified framework specifically designed to address these challenges through efficient compression and reconstruction of multispectral satellite data. ImpliSat leverages Implicit Neural Representations (INR) to model satellite images as continuous functions over coordinate space, capturing fine spatial details across varying spatial resolutions. Furthermore, we introduce a Fourier modulation algorithm that dynamically adjusts to the spectral and spatial characteristics of each band, ensuring optimal compression while preserving critical image details.

Foundation models for single-cell RNA sequencing (scRNA-seq) have shown promising capabilities in capturing gene expression patterns. However, current approaches face critical limitations: they ignore biological prior knowledge encoded in gene regulatory relationships and fail to leverage multi-omics signals that could provide complementary regulatory insights. In this paper, we propose GRNFormer, a new framework that systematically integrates multi-scale Gene Regulatory Networks (GRNs) inferred from multi-omics data into RNA foundation model training. Our framework introduces two key innovations. First, we introduce a pipeline for constructing hierarchical GRNs that capture regulatory relationships at both cell-type-specific and cell-specific resolutions. Second, we design a structure-aware integration framework that addresses the information asymmetry in GRNs through two technical advances: (1) A graph topological adapter using multi-head cross-attention to weight regulatory relationships dynamically, and (2) a novel edge perturbation strategy that perturb GRNs with biologically-informed co-expression links to augment graph neural network training. Comprehensive experiments have been conducted on three representative downstream tasks across multiple model architectures to demonstrate the effectiveness of GRNFormer. It achieves consistent improvements over state-of-the-art (SoTA) baselines: 3.6% increase in drug response prediction correlation, 9.6% improvement in single-cell drug classification AUC, and 1.1% average gain in gene perturbation prediction accuracy.

Iterative optimization is central to modern artificial intelligence (AI) and provides a crucial framework for understanding adaptive systems. This review provides a unified perspective on this subject, bridging classic theory with neural network training and biological learning. Although gradient-based methods, powered by the efficient but biologically implausible backpropagation (BP), dominate machine learning, their computational demands can hinder scalability in high-dimensional settings. In contrast, derivative-free or zeroth-order (ZO) optimization feature computationally lighter approaches that rely only on function evaluations and randomness. While generally less sample efficient, recent breakthroughs demonstrate that modern ZO methods can effectively approximate gradients and achieve performance competitive with BP in neural network models. This ZO paradigm is also particularly relevant for biology. Its core principles of random exploration (probing) and feedback-guided adaptation (reinforcing) parallel key mechanisms of biological learning, offering a mathematically principled perspective on how the brain learns. In this review, we begin by categorizing optimization approaches based on the order of derivative information they utilize, ranging from first-, second-, and higher-order gradient-based to ZO methods. We then explore how these methods are adapted to the unique challenges of neural network training and the resulting learning dynamics. Finally, we build upon these insights to view biological learning through an optimization lens, arguing that a ZO paradigm leverages the brain's intrinsic noise as a computational resource. This framework not only illuminates our understanding of natural intelligence but also holds vast implications for neuromorphic hardware, helping us design fast and energy-efficient AI systems that exploit intrinsic hardware noise.

In this paper, we present an Adaptive Ensemble Learning framework that aims to boost the performance of deep neural networks by intelligently fusing features through ensemble learning techniques. The proposed framework integrates ensemble learning strategies with deep learning architectures to create a more robust and adaptable model capable of handling complex tasks across various domains. By leveraging intelligent feature fusion methods, the Adaptive Ensemble Learning framework generates more discriminative and effective feature representations, leading to improved model performance and generalization capabilities. We conducted extensive experiments and evaluations on several benchmark datasets, including image classification, object detection, natural language processing, and graph-based learning tasks. The results demonstrate that the proposed framework consistently outperforms baseline models and traditional feature fusion techniques, highlighting its effectiveness in enhancing deep learning models' performance. Furthermore, we provide insights into the impact of intelligent feature fusion on model performance and discuss the potential applications of the Adaptive Ensemble Learning framework in real-world scenarios. The paper also explores the design and implementation of adaptive ensemble models, ensemble training strategies, and meta-learning techniques, which contribute to the framework's versatility and adaptability. In conclusion, the Adaptive Ensemble Learning framework represents a significant advancement in the field of feature fusion and ensemble learning for deep neural networks, with the potential to transform a wide range of applications across multiple domains.

Mixture-of-Experts (MoE) architectures have emerged as a powerful paradigm for scaling neural networks while maintaining computational efficiency. However, standard MoE implementations rely on two rigid design assumptions: (1) fixed Top-K routing where exactly K experts are activated per token, and (2) uniform expert allocation across all layers. This paper introduces DynaMoE, a novel MoE framework that relaxes both constraints through dynamic token-level expert activation and layer-wise adaptive capacity allocation. DynaMoE introduces a principled routing mechanism where the number of active experts per token varies based on input complexity. Concurrently, the framework implements six distinct scheduling strategies for distributing expert capacity across network depth, including descending, ascending, pyramid, and wave patterns. We theoretically analyze the expressivity gains of dynamic routing and derive bounds on computational efficiency. Through extensive experiments on MNIST, Fashion-MNIST, CIFAR-10 (image classification), and Recycling-the-Web (language modeling) across multiple model scales, we demonstrate that DynaMoE achieves superior parameter efficiency compared to static baselines. Our key finding is that optimal expert schedules are task- and scale-dependent: descending schedules (concentrating capacity in early layers) outperform uniform baselines on image classification. For language modeling, optimal schedules vary by model size, descending for Tiny, ascending for Small, and uniform for Medium. Furthermore, dynamic routing reduces gradient variance during training, leading to improved convergence stability. DynaMoE establishes a new framework for adaptive computation in neural networks, providing principled guidance for MoE architecture design.

The Homotopy paradigm, a general principle for solving challenging problems, appears across diverse domains such as robust optimization, global optimization, polynomial root-finding, and sampling. Practical solvers for these problems typically follow a predictor-corrector (PC) structure, but rely on hand-crafted heuristics for step sizes and iteration termination, which are often suboptimal and task-specific. To address this, we unify these problems under a single framework, which enables the design of a general neural solver. Building on this unified view, we propose Neural Predictor-Corrector (NPC), which replaces hand-crafted heuristics with automatically learned policies. NPC formulates policy selection as a sequential decision-making problem and leverages reinforcement learning to automatically discover efficient strategies. To further enhance generalization, we introduce an amortized training mechanism, enabling one-time offline training for a class of problems and efficient online inference on new instances. Experiments on four representative homotopy problems demonstrate that our method generalizes effectively to unseen instances. It consistently outperforms classical and specialized baselines in efficiency while demonstrating superior stability across tasks, highlighting the value of unifying homotopy methods into a single neural framework.

Spiking Neural Networks (SNNs) promise energy-efficient vision, but applying them to RGB visual tracking remains difficult: Existing SNN tracking frameworks either do not fully align with spike-driven computation or do not fully leverage neurons' spatiotemporal dynamics, leading to a trade-off between efficiency and accuracy. To address this, we introduce SpikeTrack, a spike-driven framework for energy-efficient RGB object tracking. SpikeTrack employs a novel asymmetric design that uses asymmetric timestep expansion and unidirectional information flow, harnessing spatiotemporal dynamics while cutting computation. To ensure effective unidirectional information transfer between branches, we design a memory-retrieval module inspired by neural inference mechanisms. This module recurrently queries a compact memory initialized by the template to retrieve target cues and sharpen target perception over time. Extensive experiments demonstrate that SpikeTrack achieves the state-of-the-art among SNN-based trackers and remains competitive with advanced ANN trackers. Notably, it surpasses TransT on LaSOT dataset while consuming only 1/26 of its energy. To our knowledge, SpikeTrack is the first spike-driven framework to make RGB tracking both accurate and energy efficient. The code and models are available at https://github.com/faicaiwawa/SpikeTrack.

Anytime neural networks (AnytimeNNs) are a promising solution to adaptively adjust the model complexity at runtime under various hardware resource constraints. However, the manually-designed AnytimeNNs are biased by designers' prior experience and thus provide sub-optimal solutions. To address the limitations of existing hand-crafted approaches, we first model the training process of AnytimeNNs as a discrete-time Markov chain (DTMC) and use it to identify the paths that contribute the most to the training of AnytimeNNs. Based on this new DTMC-based analysis, we further propose TIPS, a framework to automatically design AnytimeNNs under various hardware constraints. Our experimental results show that TIPS can improve the convergence rate and test accuracy of AnytimeNNs. Compared to the existing AnytimeNNs approaches, TIPS improves the accuracy by 2%-6.6% on multiple datasets and achieves SOTA accuracy-FLOPs tradeoffs.

With the rapid development of big data and edge computing, many researchers focus on improving the accuracy of bearing fault classification using deep learning models, and implementing the deep learning classification model on limited resource platforms such as STM32. To this end, this paper realizes the identification of bearing fault vibration signal based on convolutional neural network, the fault identification accuracy of the optimised model can reach 98.9%. In addition, this paper successfully applies the convolutional neural network model to STM32H743VI microcontroller, the running time of each diagnosis is 19ms. Finally, a complete real-time communication framework between the host computer and the STM32 is designed, which can perfectly complete the data transmission through the serial port and display the diagnosis results on the TFT-LCD screen.

Recent breakthroughs in Neural Radiance Fields (NeRFs) have sparked significant demand for their integration into real-world 3D applications. However, the varied functionalities required by different 3D applications often necessitate diverse NeRF models with various pipelines, leading to tedious NeRF training for each target task and cumbersome trial-and-error experiments. Drawing inspiration from the generalization capability and adaptability of emerging foundation models, our work aims to develop one general-purpose NeRF for handling diverse 3D tasks. We achieve this by proposing a framework called Omni-Recon, which is capable of (1) generalizable 3D reconstruction and zero-shot multitask scene understanding, and (2) adaptability to diverse downstream 3D applications such as real-time rendering and scene editing. Our key insight is that an image-based rendering pipeline, with accurate geometry and appearance estimation, can lift 2D image features into their 3D counterparts, thus extending widely explored 2D tasks to the 3D world in a generalizable manner. Specifically, our Omni-Recon features a general-purpose NeRF model using image-based rendering with two decoupled branches: one complex transformer-based branch that progressively fuses geometry and appearance features for accurate geometry estimation, and one lightweight branch for predicting blending weights of source views. This design achieves state-of-the-art (SOTA) generalizable 3D surface reconstruction quality with blending weights reusable across diverse tasks for zero-shot multitask scene understanding. In addition, it can enable real-time rendering after baking the complex geometry branch into meshes, swift adaptation to achieve SOTA generalizable 3D understanding performance, and seamless integration with 2D diffusion models for text-guided 3D editing.

Purpose: Accurate segmentation of clinical target volumes (CTV) and organs-at-risk is crucial for optimizing gynecologic brachytherapy (GYN-BT) treatment planning. However, anatomical variability, low soft-tissue contrast in CT imaging, and limited annotated datasets pose significant challenges. This study presents GynBTNet, a novel multi-stage learning framework designed to enhance segmentation performance through self-supervised pretraining and hierarchical fine-tuning strategies. Methods: GynBTNet employs a three-stage training strategy: (1) self-supervised pretraining on large-scale CT datasets using sparse submanifold convolution to capture robust anatomical representations, (2) supervised fine-tuning on a comprehensive multi-organ segmentation dataset to refine feature extraction, and (3) task-specific fine-tuning on a dedicated GYN-BT dataset to optimize segmentation performance for clinical applications. The model was evaluated against state-of-the-art methods using the Dice Similarity Coefficient (DSC), 95th percentile Hausdorff Distance (HD95), and Average Surface Distance (ASD). Results: Our GynBTNet achieved superior segmentation performance, significantly outperforming nnU-Net and Swin-UNETR. Notably, it yielded a DSC of 0.837 +/- 0.068 for CTV, 0.940 +/- 0.052 for the bladder, 0.842 +/- 0.070 for the rectum, and 0.871 +/- 0.047 for the uterus, with reduced HD95 and ASD compared to baseline models. Self-supervised pretraining led to consistent performance improvements, particularly for structures with complex boundaries. However, segmentation of the sigmoid colon remained challenging, likely due to anatomical ambiguities and inter-patient variability. Statistical significance analysis confirmed that GynBTNet's improvements were significant compared to baseline models.

The neural operator has emerged as a powerful tool in learning mappings between function spaces in PDEs. However, when faced with real-world physical data, which are often highly non-uniformly distributed, it is challenging to use mesh-based techniques such as the FFT. To address this, we introduce the Non-Uniform Neural Operator (NUNO), a comprehensive framework designed for efficient operator learning with non-uniform data. Leveraging a K-D tree-based domain decomposition, we transform non-uniform data into uniform grids while effectively controlling interpolation error, thereby paralleling the speed and accuracy of learning from non-uniform data. We conduct extensive experiments on 2D elasticity, (2+1)D channel flow, and a 3D multi-physics heatsink, which, to our knowledge, marks a novel exploration into 3D PDE problems with complex geometries. Our framework has reduced error rates by up to 60% and enhanced training speeds by 2x to 30x. The code is now available at https://github.com/thu-ml/NUNO.

With the advancement of deep learning technology, neural networks have demonstrated their excellent ability to provide accurate predictions in many tasks. However, a lack of consideration for neural network calibration will not gain trust from humans, even for high-accuracy models. In this regard, the gap between the confidence of the model's predictions and the actual correctness likelihood must be bridged to derive a well-calibrated model. In this paper, we introduce the Neural Clamping Toolkit, the first open-source framework designed to help developers employ state-of-the-art model-agnostic calibrated models. Furthermore, we provide animations and interactive sections in the demonstration to familiarize researchers with calibration in neural networks. A Colab tutorial on utilizing our toolkit is also introduced.

Convolutional Neural Networks (CNN) have been successful in processing data signals that are uniformly sampled in the spatial domain (e.g., images). However, most data signals do not natively exist on a grid, and in the process of being sampled onto a uniform physical grid suffer significant aliasing error and information loss. Moreover, signals can exist in different topological structures as, for example, points, lines, surfaces and volumes. It has been challenging to analyze signals with mixed topologies (for example, point cloud with surface mesh). To this end, we develop mathematical formulations for Non-Uniform Fourier Transforms (NUFT) to directly, and optimally, sample nonuniform data signals of different topologies defined on a simplex mesh into the spectral domain with no spatial sampling error. The spectral transform is performed in the Euclidean space, which removes the translation ambiguity from works on the graph spectrum. Our representation has four distinct advantages: (1) the process causes no spatial sampling error during the initial sampling, (2) the generality of this approach provides a unified framework for using CNNs to analyze signals of mixed topologies, (3) it allows us to leverage state-of-the-art backbone CNN architectures for effective learning without having to design a particular architecture for a particular data structure in an ad-hoc fashion, and (4) the representation allows weighted meshes where each element has a different weight (i.e., texture) indicating local properties. We achieve results on par with the state-of-the-art for the 3D shape retrieval task, and a new state-of-the-art for the point cloud to surface reconstruction task.

Mixture-of-Expert (MoE) models have obtained state-of-the-art performance in Neural Machine Translation (NMT) tasks. Existing works in MoE mostly consider a homogeneous design where the same number of experts of the same size are placed uniformly throughout the network. Furthermore, existing MoE works do not consider computational constraints (e.g., FLOPs, latency) to guide their design. To this end, we develop AutoMoE -- a framework for designing heterogeneous MoE's under computational constraints. AutoMoE leverages Neural Architecture Search (NAS) to obtain efficient sparse MoE sub-transformers with 4x inference speedup (CPU) and FLOPs reduction over manually designed Transformers, with parity in BLEU score over dense Transformer and within 1 BLEU point of MoE SwitchTransformer, on aggregate over benchmark datasets for NMT. Heterogeneous search space with dense and sparsely activated Transformer modules (e.g., how many experts? where to place them? what should be their sizes?) allows for adaptive compute -- where different amounts of computations are used for different tokens in the input. Adaptivity comes naturally from routing decisions which send tokens to experts of different sizes. AutoMoE code, data, and trained models are available at https://aka.ms/AutoMoE.

The goal of few-shot learning is to generalize and achieve high performance on new unseen learning tasks, where each task has only a limited number of examples available. Gradient-based meta-learning attempts to address this challenging task by learning how to learn new tasks by embedding inductive biases informed by prior learning experiences into the components of the learning algorithm. In this work, we build upon prior research and propose Neural Procedural Bias Meta-Learning (NPBML), a novel framework designed to meta-learn task-adaptive procedural biases. Our approach aims to consolidate recent advancements in meta-learned initializations, optimizers, and loss functions by learning them simultaneously and making them adapt to each individual task to maximize the strength of the learned inductive biases. This imbues each learning task with a unique set of procedural biases which is specifically designed and selected to attain strong learning performance in only a few gradient steps. The experimental results show that by meta-learning the procedural biases of a neural network, we can induce strong inductive biases towards a distribution of learning tasks, enabling robust learning performance across many well-established few-shot learning benchmarks.

Diffusion models have revolutionized text-driven video editing. However, applying these methods to real-world editing encounters two significant challenges: (1) the rapid increase in graphics memory demand as the number of frames grows, and (2) the inter-frame inconsistency in edited videos. To this end, we propose NVEdit, a novel text-driven video editing framework designed to mitigate memory overhead and improve consistent editing for real-world long videos. Specifically, we construct a neural video field, powered by tri-plane and sparse grid, to enable encoding long videos with hundreds of frames in a memory-efficient manner. Next, we update the video field through off-the-shelf Text-to-Image (T2I) models to impart text-driven editing effects. A progressive optimization strategy is developed to preserve original temporal priors. Importantly, both the neural video field and T2I model are adaptable and replaceable, thus inspiring future research. Experiments demonstrate that our approach successfully edits hundreds of frames with impressive inter-frame consistency.

Graph-level anomaly detection has gained significant attention as it finds applications in various domains, such as cancer diagnosis and enzyme prediction. However, existing methods fail to capture the spectral properties of graph anomalies, resulting in unexplainable framework design and unsatisfying performance. In this paper, we re-investigate the spectral differences between anomalous and normal graphs. Our main observation shows a significant disparity in the accumulated spectral energy between these two classes. Moreover, we prove that the accumulated spectral energy of the graph signal can be represented by its Rayleigh Quotient, indicating that the Rayleigh Quotient is a driving factor behind the anomalous properties of graphs. Motivated by this, we propose Rayleigh Quotient Graph Neural Network (RQGNN), the first spectral GNN that explores the inherent spectral features of anomalous graphs for graph-level anomaly detection. Specifically, we introduce a novel framework with two components: the Rayleigh Quotient learning component (RQL) and Chebyshev Wavelet GNN with RQ-pooling (CWGNN-RQ). RQL explicitly captures the Rayleigh Quotient of graphs and CWGNN-RQ implicitly explores the spectral space of graphs. Extensive experiments on 10 real-world datasets show that RQGNN outperforms the best rival by 6.74% in Macro-F1 score and 1.44% in AUC, demonstrating the effectiveness of our framework. Our code is available at https://github.com/xydong127/RQGNN.

3D models are widely used in various industries, and mesh data has become an indispensable part of 3D modeling because of its unique advantages. Mesh data can provide an intuitive and practical expression of rich 3D information. However, its disordered, irregular data structure and complex surface information make it challenging to apply with deep learning models directly. Traditional mesh data processing methods often rely on mesh models with many limitations, such as manifold, which restrict their application scopes in reality and do not fully utilize the advantages of mesh models. This paper proposes a novel end-to-end framework for addressing the challenges associated with deep learning in mesh models centered around graph neural networks (GNN) and is titled InfoGNN. InfoGNN treats the mesh model as a graph, which enables it to handle irregular mesh data efficiently. Moreover, we propose InfoConv and InfoMP modules, which utilize the position information of the points and fully use the static information such as face normals, dihedral angles, and dynamic global feature information to fully use all kinds of data. In addition, InfoGNN is an end-to-end framework, and we simplify the network design to make it more efficient, paving the way for efficient deep learning of complex 3D models. We conducted experiments on several publicly available datasets, and the results show that InfoGNN achieves excellent performance in mesh classification and segmentation tasks.

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.

Graph representation learning has emerged as a powerful technique for addressing real-world problems. Various downstream graph learning tasks have benefited from its recent developments, such as node classification, similarity search, and graph classification. However, prior arts on graph representation learning focus on domain specific problems and train a dedicated model for each graph dataset, which is usually non-transferable to out-of-domain data. Inspired by the recent advances in pre-training from natural language processing and computer vision, we design Graph Contrastive Coding (GCC) -- a self-supervised graph neural network pre-training framework -- to capture the universal network topological properties across multiple networks. We design GCC's pre-training task as subgraph instance discrimination in and across networks and leverage contrastive learning to empower graph neural networks to learn the intrinsic and transferable structural representations. We conduct extensive experiments on three graph learning tasks and ten graph datasets. The results show that GCC pre-trained on a collection of diverse datasets can achieve competitive or better performance to its task-specific and trained-from-scratch counterparts. This suggests that the pre-training and fine-tuning paradigm presents great potential for graph representation learning.

In the last few years, graph neural networks (GNNs) have become the standard toolkit for analyzing and learning from data on graphs. This emerging field has witnessed an extensive growth of promising techniques that have been applied with success to computer science, mathematics, biology, physics and chemistry. But for any successful field to become mainstream and reliable, benchmarks must be developed to quantify progress. This led us in March 2020 to release a benchmark framework that i) comprises of a diverse collection of mathematical and real-world graphs, ii) enables fair model comparison with the same parameter budget to identify key architectures, iii) has an open-source, easy-to-use and reproducible code infrastructure, and iv) is flexible for researchers to experiment with new theoretical ideas. As of December 2022, the GitHub repository has reached 2,000 stars and 380 forks, which demonstrates the utility of the proposed open-source framework through the wide usage by the GNN community. In this paper, we present an updated version of our benchmark with a concise presentation of the aforementioned framework characteristics, an additional medium-sized molecular dataset AQSOL, similar to the popular ZINC, but with a real-world measured chemical target, and discuss how this framework can be leveraged to explore new GNN designs and insights. As a proof of value of our benchmark, we study the case of graph positional encoding (PE) in GNNs, which was introduced with this benchmark and has since spurred interest of exploring more powerful PE for Transformers and GNNs in a robust experimental setting.

Graph neural networks (GNNs) have demonstrated superior performance in collaborative recommendation through their ability to conduct high-order representation smoothing, effectively capturing structural information within users' interaction patterns. However, existing GNN paradigms face significant challenges in scalability and robustness when handling large-scale, noisy, and real-world datasets. To address these challenges, we present LightGNN, a lightweight and distillation-based GNN pruning framework designed to substantially reduce model complexity while preserving essential collaboration modeling capabilities. Our LightGNN framework introduces a computationally efficient pruning module that adaptively identifies and removes redundant edges and embedding entries for model compression. The framework is guided by a resource-friendly hierarchical knowledge distillation objective, whose intermediate layer augments the observed graph to maintain performance, particularly in high-rate compression scenarios. Extensive experiments on public datasets demonstrate LightGNN's effectiveness, significantly improving both computational efficiency and recommendation accuracy. Notably, LightGNN achieves an 80% reduction in edge count and 90% reduction in embedding entries while maintaining performance comparable to more complex state-of-the-art baselines. The implementation of our LightGNN framework is available at the github repository: https://github.com/HKUDS/LightGNN.

We present AROMA (Attentive Reduced Order Model with Attention), a framework designed to enhance the modeling of partial differential equations (PDEs) using local neural fields. Our flexible encoder-decoder architecture can obtain smooth latent representations of spatial physical fields from a variety of data types, including irregular-grid inputs and point clouds. This versatility eliminates the need for patching and allows efficient processing of diverse geometries. The sequential nature of our latent representation can be interpreted spatially and permits the use of a conditional transformer for modeling the temporal dynamics of PDEs. By employing a diffusion-based formulation, we achieve greater stability and enable longer rollouts compared to conventional MSE training. AROMA's superior performance in simulating 1D and 2D equations underscores the efficacy of our approach in capturing complex dynamical behaviors.

In this work, we generalize the reaction-diffusion equation in statistical physics, Schr\"odinger equation in quantum mechanics, Helmholtz equation in paraxial optics into the neural partial differential equations (NPDE), which can be considered as the fundamental equations in the field of artificial intelligence research. We take finite difference method to discretize NPDE for finding numerical solution, and the basic building blocks of deep neural network architecture, including multi-layer perceptron, convolutional neural network and recurrent neural networks, are generated. The learning strategies, such as Adaptive moment estimation, L-BFGS, pseudoinverse learning algorithms and partial differential equation constrained optimization, are also presented. We believe it is of significance that presented clear physical image of interpretable deep neural networks, which makes it be possible for applying to analog computing device design, and pave the road to physical artificial intelligence.

The COVID-19 pandemic has threatened global health. Many studies have applied deep convolutional neural networks (CNN) to recognize COVID-19 based on chest 3D computed tomography (CT). Recent works show that no model generalizes well across CT datasets from different countries, and manually designing models for specific datasets requires expertise; thus, neural architecture search (NAS) that aims to search models automatically has become an attractive solution. To reduce the search cost on large 3D CT datasets, most NAS-based works use the weight-sharing (WS) strategy to make all models share weights within a supernet; however, WS inevitably incurs search instability, leading to inaccurate model estimation. In this work, we propose an efficient Evolutionary Multi-objective ARchitecture Search (EMARS) framework. We propose a new objective, namely potential, which can help exploit promising models to indirectly reduce the number of models involved in weights training, thus alleviating search instability. We demonstrate that under objectives of accuracy and potential, EMARS can balance exploitation and exploration, i.e., reducing search time and finding better models. Our searched models are small and perform better than prior works on three public COVID-19 3D CT datasets.

Establishing whether language models can use contextual information in a human-plausible way is important to ensure their safe adoption in real-world settings. However, the questions of when and which parts of the context affect model generations are typically tackled separately, and current plausibility evaluations are practically limited to a handful of artificial benchmarks. To address this, we introduce Plausibility Evaluation of Context Reliance (PECoRe), an end-to-end interpretability framework designed to quantify context usage in language models' generations. Our approach leverages model internals to (i) contrastively identify context-sensitive target tokens in generated texts and (ii) link them to contextual cues justifying their prediction. We use PECoRe to quantify the plausibility of context-aware machine translation models, comparing model rationales with human annotations across several discourse-level phenomena. Finally, we apply our method to unannotated generations to identify context-mediated predictions and highlight instances of (im)plausible context usage in model translations.

This paper presents a unified multimodal pre-trained model called N\"UWA that can generate new or manipulate existing visual data (i.e., images and videos) for various visual synthesis tasks. To cover language, image, and video at the same time for different scenarios, a 3D transformer encoder-decoder framework is designed, which can not only deal with videos as 3D data but also adapt to texts and images as 1D and 2D data, respectively. A 3D Nearby Attention (3DNA) mechanism is also proposed to consider the nature of the visual data and reduce the computational complexity. We evaluate N\"UWA on 8 downstream tasks. Compared to several strong baselines, N\"UWA achieves state-of-the-art results on text-to-image generation, text-to-video generation, video prediction, etc. Furthermore, it also shows surprisingly good zero-shot capabilities on text-guided image and video manipulation tasks. Project repo is https://github.com/microsoft/NUWA.

State-of-the-art neural network (NN) verifiers demonstrate that applying the branch-and-bound (BaB) procedure with fast bounding techniques plays a key role in tackling many challenging verification properties. In this work, we introduce the linear constraint-driven clipping framework, a class of scalable and efficient methods designed to enhance the efficacy of NN verifiers. Under this framework, we develop two novel algorithms that efficiently utilize linear constraints to 1) reduce portions of the input space that are either verified or irrelevant to a subproblem in the context of branch-and-bound, and 2) directly improve intermediate bounds throughout the network. The process novelly leverages linear constraints that often arise from bound propagation methods and is general enough to also incorporate constraints from other sources. It efficiently handles linear constraints using a specialized GPU procedure that can scale to large neural networks without the use of expensive external solvers. Our verification procedure, Clip-and-Verify, consistently tightens bounds across multiple benchmarks and can significantly reduce the number of subproblems handled during BaB. We show that our clipping algorithms can be integrated with BaB-based verifiers such as α,β-CROWN, utilizing either the split constraints in activation-space BaB or the output constraints that denote the unverified input space. We demonstrate the effectiveness of our procedure on a broad range of benchmarks where, in some instances, we witness a 96% reduction in the number of subproblems during branch-and-bound, and also achieve state-of-the-art verified accuracy across multiple benchmarks. Clip-and-Verify is part of the α,β-CROWN verifier (http://abcrown.org), the VNN-COMP 2025 winner. Code available at https://github.com/Verified-Intelligence/Clip_and_Verify.

Generating expressive audio performances from music scores requires models to capture both instrument acoustics and human interpretation. Traditional music performance synthesis pipelines follow a two-stage approach, first generating expressive performance MIDI from a score, then synthesising the MIDI into audio. However, the synthesis models often struggle to generalise across diverse MIDI sources, musical styles, and recording environments. To address these challenges, we propose MIDI-VALLE, a neural codec language model adapted from the VALLE framework, which was originally designed for zero-shot personalised text-to-speech (TTS) synthesis. For performance MIDI-to-audio synthesis, we improve the architecture to condition on a reference audio performance and its corresponding MIDI. Unlike previous TTS-based systems that rely on piano rolls, MIDI-VALLE encodes both MIDI and audio as discrete tokens, facilitating a more consistent and robust modelling of piano performances. Furthermore, the model's generalisation ability is enhanced by training on an extensive and diverse piano performance dataset. Evaluation results show that MIDI-VALLE significantly outperforms a state-of-the-art baseline, achieving over 75% lower Frechet Audio Distance on the ATEPP and Maestro datasets. In the listening test, MIDI-VALLE received 202 votes compared to 58 for the baseline, demonstrating improved synthesis quality and generalisation across diverse performance MIDI inputs.

Affect recognition based on subjects' facial expressions has been a topic of major research in the attempt to generate machines that can understand the way subjects feel, act and react. In the past, due to the unavailability of large amounts of data captured in real-life situations, research has mainly focused on controlled environments. However, recently, social media and platforms have been widely used. Moreover, deep learning has emerged as a means to solve visual analysis and recognition problems. This paper exploits these advances and presents significant contributions for affect analysis and recognition in-the-wild. Affect analysis and recognition can be seen as a dual knowledge generation problem, involving: i) creation of new, large and rich in-the-wild databases and ii) design and training of novel deep neural architectures that are able to analyse affect over these databases and to successfully generalise their performance on other datasets. The paper focuses on large in-the-wild databases, i.e., Aff-Wild and Aff-Wild2 and presents the design of two classes of deep neural networks trained with these databases. The first class refers to uni-task affect recognition, focusing on prediction of the valence and arousal dimensional variables. The second class refers to estimation of all main behavior tasks, i.e. valence-arousal prediction; categorical emotion classification in seven basic facial expressions; facial Action Unit detection. A novel multi-task and holistic framework is presented which is able to jointly learn and effectively generalize and perform affect recognition over all existing in-the-wild databases. Large experimental studies illustrate the achieved performance improvement over the existing state-of-the-art in affect recognition.

The confluence of recent advances in availability of geospatial information, computing power, and artificial intelligence offers new opportunities to understand how and where our cities differ or are alike. Departing from a traditional `top-down' analysis of urban design features, this project analyses millions of images of urban form (consisting of street view, satellite imagery, and street maps) to find shared characteristics. A (novel) neural network-based framework is trained with imagery from the largest 1692 cities in the world and the resulting models are used to compare within-city locations from Melbourne and Sydney to determine the closest connections between these areas and their international comparators. This work demonstrates a new, consistent, and objective method to begin to understand the relationship between cities and their health, transport, and environmental consequences of their design. The results show specific advantages and disadvantages using each type of imagery. Neural networks trained with map imagery will be highly influenced by the mix of roads, public transport, and green and blue space as well as the structure of these elements. The colours of natural and built features stand out as dominant characteristics in satellite imagery. The use of street view imagery will emphasise the features of a human scaled visual geography of streetscapes. Finally, and perhaps most importantly, this research also answers the age-old question, ``Is there really a `Paris-end' to your city?''.

The usage of deep neural networks in safety-critical systems is limited by our ability to guarantee their correct behavior. Runtime monitors are components aiming to identify unsafe predictions and discard them before they can lead to catastrophic consequences. Several recent works on runtime monitoring have focused on out-of-distribution (OOD) detection, i.e., identifying inputs that are different from the training data. In this work, we argue that OOD detection is not a well-suited framework to design efficient runtime monitors and that it is more relevant to evaluate monitors based on their ability to discard incorrect predictions. We call this setting out-ofmodel-scope detection and discuss the conceptual differences with OOD. We also conduct extensive experiments on popular datasets from the literature to show that studying monitors in the OOD setting can be misleading: 1. very good OOD results can give a false impression of safety, 2. comparison under the OOD setting does not allow identifying the best monitor to detect errors. Finally, we also show that removing erroneous training data samples helps to train better monitors.

Machine learning on tiny IoT devices based on microcontroller units (MCU) is appealing but challenging: the memory of microcontrollers is 2-3 orders of magnitude smaller even than mobile phones. We propose MCUNet, a framework that jointly designs the efficient neural architecture (TinyNAS) and the lightweight inference engine (TinyEngine), enabling ImageNet-scale inference on microcontrollers. TinyNAS adopts a two-stage neural architecture search approach that first optimizes the search space to fit the resource constraints, then specializes the network architecture in the optimized search space. TinyNAS can automatically handle diverse constraints (i.e.device, latency, energy, memory) under low search costs.TinyNAS is co-designed with TinyEngine, a memory-efficient inference library to expand the search space and fit a larger model. TinyEngine adapts the memory scheduling according to the overall network topology rather than layer-wise optimization, reducing the memory usage by 4.8x, and accelerating the inference by 1.7-3.3x compared to TF-Lite Micro and CMSIS-NN. MCUNet is the first to achieves >70% ImageNet top1 accuracy on an off-the-shelf commercial microcontroller, using 3.5x less SRAM and 5.7x less Flash compared to quantized MobileNetV2 and ResNet-18. On visual&audio wake words tasks, MCUNet achieves state-of-the-art accuracy and runs 2.4-3.4x faster than MobileNetV2 and ProxylessNAS-based solutions with 3.7-4.1x smaller peak SRAM. Our study suggests that the era of always-on tiny machine learning on IoT devices has arrived. Code and models can be found here: https://tinyml.mit.edu.

We introduce a method to generate temporally coherent human animation from a single image, a video, or a random noise. This problem has been formulated as modeling of an auto-regressive generation, i.e., to regress past frames to decode future frames. However, such unidirectional generation is highly prone to motion drifting over time, generating unrealistic human animation with significant artifacts such as appearance distortion. We claim that bidirectional temporal modeling enforces temporal coherence on a generative network by largely suppressing the motion ambiguity of human appearance. To prove our claim, we design a novel human animation framework using a denoising diffusion model: a neural network learns to generate the image of a person by denoising temporal Gaussian noises whose intermediate results are cross-conditioned bidirectionally between consecutive frames. In the experiments, our method demonstrates strong performance compared to existing unidirectional approaches with realistic temporal coherence.

Accurate detection of cardiac abnormalities from electrocardiogram recordings is regarded as essential for clinical diagnostics and decision support. Traditional deep learning models such as residual networks and transformer architectures have been applied successfully to this task, but their performance has been limited when long sequential signals are processed. Recently, state space models have been introduced as an efficient alternative. In this study, a hybrid framework named One Dimensional Convolutional Neural Network Electrocardiogram Mamba is introduced, in which convolutional feature extraction is combined with Mamba, a selective state space model designed for effective sequence modeling. The model is built upon Vision Mamba, a bidirectional variant through which the representation of temporal dependencies in electrocardiogram data is enhanced. Comprehensive experiments on the PhysioNet Computing in Cardiology Challenges of 2020 and 2021 were conducted, and superior performance compared with existing methods was achieved. Specifically, the proposed model achieved substantially higher AUPRC and AUROC scores than those reported by the best previously published algorithms on twelve lead electrocardiograms. These results demonstrate the potential of Mamba-based architectures to advance reliable ECG classification. This capability supports early diagnosis and personalized treatment, while enhancing accessibility in telemedicine and resource-constrained healthcare systems.

While neural fields have made significant strides in view synthesis and scene reconstruction, editing them poses a formidable challenge due to their implicit encoding of geometry and texture information from multi-view inputs. In this paper, we introduce LatentEditor, an innovative framework designed to empower users with the ability to perform precise and locally controlled editing of neural fields using text prompts. Leveraging denoising diffusion models, we successfully embed real-world scenes into the latent space, resulting in a faster and more adaptable NeRF backbone for editing compared to traditional methods. To enhance editing precision, we introduce a delta score to calculate the 2D mask in the latent space that serves as a guide for local modifications while preserving irrelevant regions. Our novel pixel-level scoring approach harnesses the power of InstructPix2Pix (IP2P) to discern the disparity between IP2P conditional and unconditional noise predictions in the latent space. The edited latents conditioned on the 2D masks are then iteratively updated in the training set to achieve 3D local editing. Our approach achieves faster editing speeds and superior output quality compared to existing 3D editing models, bridging the gap between textual instructions and high-quality 3D scene editing in latent space. We show the superiority of our approach on four benchmark 3D datasets, LLFF, IN2N, NeRFStudio and NeRF-Art.

In this work, we present INTACT, a novel two-phase framework designed to enhance the robustness of deep neural networks (DNNs) against noisy LiDAR data in safety-critical perception tasks. INTACT combines meta-learning with adversarial curriculum training (ACT) to systematically address challenges posed by data corruption and sparsity in 3D point clouds. The meta-learning phase equips a teacher network with task-agnostic priors, enabling it to generate robust saliency maps that identify critical data regions. The ACT phase leverages these saliency maps to progressively expose a student network to increasingly complex noise patterns, ensuring targeted perturbation and improved noise resilience. INTACT's effectiveness is demonstrated through comprehensive evaluations on object detection, tracking, and classification benchmarks using diverse datasets, including KITTI, Argoverse, and ModelNet40. Results indicate that INTACT improves model robustness by up to 20% across all tasks, outperforming standard adversarial and curriculum training methods. This framework not only addresses the limitations of conventional training strategies but also offers a scalable and efficient solution for real-world deployment in resource-constrained safety-critical systems. INTACT's principled integration of meta-learning and adversarial training establishes a new paradigm for noise-tolerant 3D perception in safety-critical applications. INTACT improved KITTI Multiple Object Tracking Accuracy (MOTA) by 9.6% (64.1% -> 75.1%) and by 12.4% under Gaussian noise (52.5% -> 73.7%). Similarly, KITTI mean Average Precision (mAP) rose from 59.8% to 69.8% (50% point drop) and 49.3% to 70.9% (Gaussian noise), highlighting the framework's ability to enhance deep learning model resilience in safety-critical object tracking scenarios.

Non-Fungible Tokens (NFTs) represent deeds of ownership, based on blockchain technologies and smart contracts, of unique crypto assets on digital art forms (e.g., artworks or collectibles). In the spotlight after skyrocketing in 2021, NFTs have attracted the attention of crypto enthusiasts and investors intent on placing promising investments in this profitable market. However, the NFT financial performance prediction has not been widely explored to date. In this work, we address the above problem based on the hypothesis that NFT images and their textual descriptions are essential proxies to predict the NFT selling prices. To this purpose, we propose MERLIN, a novel multimodal deep learning framework designed to train Transformer-based language and visual models, along with graph neural network models, on collections of NFTs' images and texts. A key aspect in MERLIN is its independence on financial features, as it exploits only the primary data a user interested in NFT trading would like to deal with, i.e., NFT images and textual descriptions. By learning dense representations of such data, a price-category classification task is performed by MERLIN models, which can also be tuned according to user preferences in the inference phase to mimic different risk-return investment profiles. Experimental evaluation on a publicly available dataset has shown that MERLIN models achieve significant performances according to several financial assessment criteria, fostering profitable investments, and also beating baseline machine-learning classifiers based on financial features.

Computer-aided design (CAD) is vital to modern manufacturing, yet model creation remains labor-intensive and expertise-heavy. To enable non-experts to translate intuitive design intent into manufacturable artifacts, recent large language models-based text-to-CAD efforts focus on command sequences or script-based formats like CadQuery. However, these formats are kernel-dependent and lack universality for manufacturing. In contrast, the Standard for the Exchange of Product Data (STEP, ISO 10303) file is a widely adopted, neutral boundary representation (B-rep) format directly compatible with manufacturing, but its graph-structured, cross-referenced nature poses unique challenges for auto-regressive LLMs. To address this, we curate a dataset of ~40K STEP-caption pairs and introduce novel preprocessing tailored for the graph-structured format of STEP, including a depth-first search-based reserialization that linearizes cross-references while preserving locality and chain-of-thought(CoT)-style structural annotations that guide global coherence. We integrate retrieval-augmented generation to ground predictions in relevant examples for supervised fine-tuning, and refine generation quality through reinforcement learning with a specific Chamfer Distance-based geometric reward. Experiments demonstrate consistent gains of our STEP-LLM in geometric fidelity over the Text2CAD baseline, with improvements arising from multiple stages of our framework: the RAG module substantially enhances completeness and renderability, the DFS-based reserialization strengthens overall accuracy, and the RL further reduces geometric discrepancy. Both metrics and visual comparisons confirm that STEP-LLM generates shapes with higher fidelity than Text2CAD. These results show the feasibility of LLM-driven STEP model generation from natural language, showing its potential to democratize CAD design for manufacturing.