论文检索

Deep Learning · Graph Neural Networks

Maximilian Krahn, Lennart Bastian, Tolga Birdal, Björn Schuller, Vikas Garg

Higher-order structures are powerful relational modeling tools, yet existing spectral operators decompose topology into separate ranks, leaving practitioners to fuse information back to vertices through ad-hoc choices. We introduce _Collapsed Effective Operators_, which marginalize higher-order structures into a single vertex-level operator via Schur complementation of a graded Laplacian. This yields a dense operator that encodes long-range interactions mediated by topology and is applicable to arbitrary higher-order constructs. We show it preserves positive semi-definiteness with a strict spectral upper bound relative to the rank-0 Laplacian, effectively lowering system energy under higher-order connectivity. Empirically, our operator significantly improves spectral clustering, enables diffusion over topological structures, and accelerates the processing of higher-order structures with neural networks.

Deep Learning · Attention Mechanisms

Hyunmin Cho, Woo Kyoung Han, Kyong Hwan Jin

We characterize the pre-softmax attention matrix $\mathbf{QK^\top}$ in transformers as an associative memory matrix encoding pairwise associations between input features. By decomposing this matrix into its symmetric and skew-symmetric parts, we interpret the symmetric component as governing the structure of the *energy landscape*, and the skew-symmetric component as driving *circulation* on that landscape. Leveraging the energy formulation induced by the symmetric component, we derive Hopfield-style stability measures that quantify the stability of retrieved features. Empirically, we observe meaningful correlations between Hopfield-style stability measures and the fidelity$-$diversity trade-offs in generation. Finally, we propose a controllable knob to modulate this trade-off by directly modifying the circulation of the underlying dynamics.

Deep Learning · Large Language Models

Puning Yang, Junchi Yu, Qizhou Wang, Phil Torr, Bo Han, Xiuying Chen

Mitigating sensitive and harmful outputs is fundamental to ensuring safe deployment of LLMs. Existing approaches typically follow two paradigms: Knowledge Deletion (KD), which erases undesirable information during training, and Distinguishable Refusal (DR), which steers models away from using sensitive knowledge during inference. Despite rapid progress, KD-based unlearning struggles with biased deletion due to suppressing specific token sequences as a substitute for complete knowledge removal, whereas DR-based unlearning risks the re-emergence of harmful knowledge because the underlying knowledge remains intact. To address these issues, we propose Distinguishable Deletion ($\mathrm{D^2}$), a paradigm that restricts the response distribution in the latent space rather than specific tokens to erase undesirable knowledge, while distinguishing it from retained knowledge, enabling a refusal mechanism to handle unlearned inputs safely and coherently. To implement $\mathrm{D^2}$, we introduce an energy index that quantifies the presence of knowledge and the separation between unlearned and retained content. Mathematical and empirical analyses show that energy is both accurate and efficient, enabling Energy-based Unlearning Alignment (EUA) to enforce energy-boundary unlearning during training and apply an energy-based refusal mechanism at inference. Extensive experiments demonstrate that EUA significantly outperforms previous methods, indicating the superiority of $\mathrm{D^2}$.

Deep Learning · Other Representation Learning

Cheng Zhang, Minnan Luo, Zesheng Yang, Ming Li, Yong-Jin Liu, Qinghua Zheng

Transformer architectures have dramatically advanced representation learning and inference in deep models through self-attention mechanisms. In parallel, associative memory (AM) frameworks map representations onto energy landscapes, offering interpretable retrieval mechanisms. However, their continuous-time inference dynamics lack the biological plausibility of classical Continuous Attractor Neural Networks (CANNs). To bridge this gap, we propose **Controlled Dynamics Attractor Transformer (CDAT)**, which couples a mixture von Mises–Fisher (Mo–vMF) attention energy with a Hopfield refinement energy, while augmenting energy descent with a CANN-inspired excitation–inhibition modulation. **CDAT** instantiates a topology-constrained dynamical system whose couplings encode relational structure among tokens, thereby linking attractor-style dynamics to modern energy-based attention. We further provide a constructive dissipation analysis to formally establish their controlled inference dynamics. Benefiting from these robust and structured dynamics, **CDAT** achieves state-of-the-art performance across multiple benchmarks in graph anomaly detection and graph classification.

General Machine Learning · Transfer, Multitask and Meta-learning

Sihan Yang, Kexuan Shi, Weiyang Liu

Merging finetuned Large Language Models (LLMs) has become increasingly important for integrating diverse capabilities into a single unified model. However, prevailing model merging methods rely on linear arithmetic in Euclidean space, which often destroys the intrinsic geometric properties of pretrained weights, such as hyperspherical energy. To address this, we propose Orthogonal Model Merging (OrthoMerge), a method that performs merging operations on the Riemannian manifold formed by the orthogonal group to preserve the geometric structure of the model’s weights. By mapping task-specific orthogonal matrices learned by Orthogonal Finetuning (OFT) to the Lie algebra, OrthoMerge enables a principled yet efficient integration that takes into account both the direction and intensity of adaptations. In addition to directly leveraging orthogonal matrices obtained by OFT, we further extend this approach to general models finetuned with non-OFT methods (\eg, low-rank finetuning, full finetuning) via an Orthogonal-Residual Decoupling strategy. This technique extracts the orthogonal components of expert models by solving the orthogonal Procrustes problem, which are then merged on the manifold of the orthogonal group, while the remaining linear residuals are processed through standard additive merging. Extensive empirical results demonstrate the effectiveness of OrthoMerge in mitigating catastrophic forgetting and maintaining model performance across diverse tasks.

Reinforcement Learning · Everything Else

Bosun Liang, Shuo Pei, Zirui Chen, Chuanzhi Fan, Chen Sun, Yuankai Wu, Huachun Tan, Yong Wang

Reinforcement learning often produces high-frequency oscillatory control signals that undermine the safety and stability required for physical deployment. Explicit action chunking addresses this by predicting fixed-horizon trajectories but increases the policy output dimension to R^hd, leading to optimization difficulties and incompatibility with standard step-wise interaction. To overcome these challenges, this paper proposes Dual-Window Smoothing (DWS), an implicit action chunking framework for smooth continuous control. Unlike explicit methods, DWS enforces temporal coherence without expanding the action space. It uses a dual-window design: an execution window that ensures physical smoothness through deterministic modulation, and a value window that aligns temporal-difference targets over the horizon to correct critic bias caused by open-loop execution. DWS also includes a lightweight actor-side temporal regularizer based on first-order action differences to promote global continuity. This design effectively bridges the gap between temporal abstraction and reactive step-wise control. Experiments on benchmarks including the DeepMind Control Suite and industrial energy management tasks with vector states show that DWS outperforms state-of-the-art (SOTA) baselines such as LipsNet++ and SmODE. In complex vision-based autonomous driving tasks, DWS achieves smoother control, safer behavior with reduced jitter, and attains a 100% success rate.

Chandan Tankala, Krishna Balasubramanian

Dense associative memories (DAMs) store and retrieve patterns via energy-function based fixed points, but existing models are limited to vector representations. We extend DAMs to Gaussian densities equipped with the 2-Wasserstein distance. Our framework defines a log-sum-exp energy over stored distributions and a retrieval dynamics aggregating optimal transport maps in a Gibbs-weighted manner. Stationary points correspond to self-consistent Wasserstein barycenters, generalizing classical DAM fixed points. We prove exponential storage capacity and provide quantitative retrieval guarantees under Wasserstein perturbations. We validate the method on synthetic and real-world image (CelebA and CIFAR-10 datasets) and text (text8 and NLI corpus) datasets. By generalizing from vectors to distributions, our work bridges classical DAMs with modern generative modeling and paves way for distributional storage and retrieval in memory-augmented learning.

Social Aspects · Safety

Zhao Tong, Chunlin Gong, Yiping Zhang, Haichao Shi, Qiang Liu, Xingcheng Xu, Shu Wu, Xiao-Yu Zhang

From generating headlines to fabricating news, the Large Language Models (LLMs) are typically assessed by their final outputs, under the safety assumption that a refusal response signifies safe reasoning throughout the entire process. Challenging this assumption, our study reveals that during fake news generation, even when a model rejects a harmful request, its Chain-of-Thought (CoT) reasoning may still internally contain and propagate unsafe narratives. To analyze this phenomenon, we introduce a unified safety-analysis framework that systematically deconstructs CoT generation across model layers and evaluates the role of individual attention heads through Jacobian-based spectral metrics. Within this framework, we introduce three interpretable measures: stability, geometry, and energy to quantify how specific attention heads respond or embed deceptive reasoning patterns. Extensive experiments on multiple reasoning-oriented LLMs show that the generation risk rise significantly when the thinking mode is activated, where the critical routing decisions concentrated in only a few contiguous mid-depth layers. By precisely identifying the attention heads responsible for this divergence, our work challenges the assumption that refusal implies safety and provides a new understanding perspective for mitigating latent reasoning risks.

General Machine Learning · Transfer, Multitask and Meta-learning

Hanxiao Chen, Debarghya Mukherjee

We study clustered multitask learning in a semiparametric setting where tasks share a latent cluster structure in their target parameters but exhibit heterogeneous, potentially infinite-dimensional nuisance components. Such heterogeneity poses a major challenge for existing multitask learning methods, which typically rely on aligned feature spaces or homogeneous task structures. To address this challenge, we propose an *adaptive fused orthogonal estimator* that integrates Neyman-orthogonal losses with data-driven pairwise fusion penalties. Our framework leverages task-specific pilot estimates to calibrate the fusion penalties and combines adaptive aggregation with orthogonalization to mitigate the impact of nuisance-parameter estimation error. Theoretically, we show that the proposed estimator achieves exact recovery of the latent clustering with high probability and attains pooled parametric convergence rates proportional to cluster size. Moreover, we establish asymptotic normality and show that, asymptotically, our estimator matches the performance of an oracle procedure that knows the true clustering in advance. Empirically, we show that the proposed method consistently outperforms strong baselines in various simulation setups. A real-world application to U.S. residential energy consumption further demonstrates the effectiveness of our approach in uncovering meaningful regional clustering in electricity price elasticity, showcasing the efficacy of our method.

Applications · Neuroscience, Cognitive Science

Zijian Zhou, Honglin Cao, Ammar Belatreche, Wenjie Wei, Yimeng Shan, Yu Liang, Yu Yang, Shuai Wang, Yalan Ye, Malu Zhang 等

Transformer-based Spiking Neural Networks (SNNs) combine Transformer performance with SNN energy efficiency through an event-driven self-attention mechanism. However, Spiking Transformers still lag behind their Artificial Neural Network (ANN) counterparts. Most existing studies address this issue through new architectural designs, yet none has considered optimization algorithms specific to Spiking Transformers. Here, we first analyze the gradient characteristics of Spiking Transformers and identify excessive noise from surrogate gradient learning as a major challenge to stable training. We then provide a quantitative definition of noise in the gradient update direction and propose an adaptive gradient descent method for spiking transforms, named AdaS. Since moderate update direction noise can enhance generalization, whereas excessive noise degrades training, AdaS adaptively adjusts the update direction noise to an optimal level, thereby improving the performance of Spiking Transformers. We conduct extensive experiments on various Spiking Transformer architectures and datasets from both computer vision and natural language processing. The results demonstrate that the proposed AdaS consistently enhances performance across different Spiking Transformers, validating its effectiveness and generalizability. This work presents the first systematic investigation of optimization algorithms specifically tailored for SNNs, offering a practical tool to narrow the accuracy gap with ANNs while preserving the energy advantages of spike-based computation.

Applications · Neuroscience, Cognitive Science

Zijian Zhou, Wenjie Wei, Yu Liang, Jialin Li, Ammar Belatreche, Honglin Cao, Shuai Wang, Malu Zhang, Yang Yang, Haizhou Li

Spiking Neural Networks (SNNs) that leverage sparse binary spikes and temporal dynamics have emerged as energy-efficient alternatives to Artificial Neural Networks (ANNs). However, SNNs suffer from limited representational capacity due to the discrete nature of spikes. Existing solutions extending spike levels often overlook the constraints of the simulation time window, leading to a critical issue we identify as spike saturation-induced information homogenization. In this phenomenon, distinct high-amplitude inputs result in identical maximized spike counts, truncating the dynamic range and hindering the model’s ability to capture fine-grained semantic differences. To address this, we propose SmoothSpike, a novel method designed to enhance representational capacity by suppressing spike saturation. We first introduce a randomized Hadamard transformation to smooth neuronal inputs, theoretically proving its efficacy in constraining extreme values and reducing both saturation probability and input variability among saturated neurons. To further improve adaptability, we evolve this into a learnable orthogonal transformation. Initialized with Hadamard matrices and maintained orthogonal via Newton-Schulz iteration, this module dynamically adapts to varying input distributions during training. Extensive experiments on language modeling tasks show that SmoothSpike effectively mitigates the information homogenization problem and improves task performance. This positions SmoothSpike as a robust solution to bridge the performance gap between SNNs and ANNs.

Applications · Neuroscience, Cognitive Science

Yu Liang, Zijian Zhou, Wenjie Wei, Shuai Wang, Honglin Cao, Ammar Belatreche, Yu Yang, Malu Zhang, Yang Yang, Haizhou Li

Spiking Neural Networks (SNNs) offer a promising avenue toward energy-efficient language modeling by replacing multiply-accumulate operations with sparse, event-driven computation. However, constructing fully spiking language models reveals two fundamental challenges: (1) gradient degradation from dead neurons caused by diminishing input magnitudes in deep networks, and (2) reduced token selectivity due to the absence of softmax's competitive winner-takes-all mechanism. These limitations create a substantial performance gap that has hindered the practical deployment of spiking language models. To address these challenges, we introduce SpikingLM, a framework that bridges the efficiency of SNNs with the capabilities of modern language models through two key innovations. First, we propose Distribution-aware Scaling, which rescales linear outputs to an optimal range that prevents gradient vanishing. These parameters are fused into preceding linear layers at inference, incurring zero additional overhead. Second, we introduce Spike2Max, a hardware-efficient attention mechanism that restores winner-takes-all dynamics through base-2 exponentiation and max-subtraction. By exploiting the integer-valued nature of spike coincidence counts, Spike2Max replaces floating-point exponentials with bit-shift operations, reducing attention energy consumption by over 95\% compared to softmax. Extensive experiments demonstrate that SpikingLM achieves a 57.9\% reduction in energy consumption while delivering state-of-the-art performance on GLUE among spiking language models.

Applications · Chemistry, Physics, and Earth Sciences

Xin Ju, Hadrian Fung, Yuyan Zhang, Carl Jacquemyn, Matthew Jackson, Randolph Settgast, Sally Benson, Gege Wen

The Earth's subsurface is a cornerstone of modern society, providing essential energy resources like hydrocarbons, geothermal, and minerals while serving as the primary reservoir for $CO_2$ sequestration. However, full physics numerical simulations of these systems are notoriously computationally expensive due to geological heterogeneity, high resolution requirements, and the tight coupling of physical processes with distinct propagation time scales. Here we propose the Adaptive Physics Transformer (APT), a geometry-, mesh-, and physics-agnostic neural operator that explicitly addresses these challenges. APT fuses a graph-based encoder to extract high-resolution local heterogeneous features with a global attention mechanism to resolve long-range physical impacts. Our results demonstrate that APT outperforms state-of-the-art architectures in subsurface tasks across both regular and irregular grids with robust super-resolution capabilities. Notably, APT is the first architecture that directly learns from adaptive mesh refinement simulations. We also demonstrate APT's capability for cross-dataset learning, positioning it as a robust and scalable backbone for large-scale subsurface foundation model development.

Deep Learning · Graph Neural Networks

Semih Cantürk, Thomas Sabourin, Frederik Wenkel, Michael Perlmutter, Guy Wolf

A key challenge in deriving unified neural solvers for combinatorial optimization (CO) is efficient generalization of models between one set of tasks to new tasks not used during the initial training process. To address it, we first establish a new model, which uses a GCON module as a form of expressive message passing together with energy-based unsupervised loss functions. This model achieves high performance (often comparable with state-of-the-art results) across multiple CO tasks when trained individually on each task. We then leverage knowledge from the computational reducibility literature to propose pretraining and fine-tuning strategies to transfer effectively (a) between MVC, MIS and MaxClique, and (b) in a multi-task learning setting that additionally incorporates MaxCut, MDS and graph coloring. Additionally, in a leave-one-out, multi-task learning setting, we observe that pretraining on all but one task almost always leads to faster convergence on the remaining task when fine-tuning while avoiding negative transfer. Our findings indicate that learning common representations across multiple graph CO problems is viable through the use of expressive message passing coupled with pretraining strategies that are informed by the polynomial reduction literature, thereby taking an important step towards enabling the development of foundational models for neural CO.

General Machine Learning · Everything Else

Pengyang Huang, Zirui Zhuang, Haifeng Sun, Qi Qi, Jingyu Wang, Jianxin Liao

Deep learning approaches typically require prohibitive amounts of data to approximate strict Exact Cover Problems, while existing neuro-symbolic methods often face training infeasibility and scalability bottlenecks. To bridge this divide, we propose the Hypergraph Optimization Network (HONet), an end-to-end framework integrating a topologically complete Deep Residual Hypergraph Encoder with a differentiable Equality-Constrained Quadratic Programming layer. By adopting a "Fixed Polytope" paradigm guided by the Geometric Consistency Loss, HONet explicitly shapes the objective landscape, forcing the valid discrete solution to align with the unique global energy minimum. Empirical results show that HONet rapidly achieves 100\% accuracy on $9 \times 9$ Sudoku using limited samples, exhibiting superior data efficiency over baselines while maintaining exceptional robustness in highly sparse regimes and additional tasks.

Social Aspects · Accountability, Transparency, and Interpretability

Ander Artola Velasco, Stratis Tsirtsis, Nastaran Okati, Manuel Gomez-Rodriguez

State-of-the-art large language models require specialized hardware and substantial energy to operate. Consequently, cloud-based services that provide access to these models have become very popular. In these services, the price users pay depends on the number of tokens a model uses to generate an output–they pay a fixed price per token. In this work, we show that this pricing mechanism creates a financial incentive for providers to strategize and misreport the (number of) tokens a model used to generate an output, and users cannot prove, or even know, whether a provider is overcharging them. However, we also show that, if an unfaithful provider is obliged to be transparent about the generative process used by the model, misreporting optimally without raising suspicion is hard. Nevertheless, as a proof-of-concept, we develop an efficient heuristic algorithm that allows providers to significantly overcharge users without raising suspicion. Crucially, the cost of running the algorithm is lower than the additional revenue from overcharging users, highlighting the vulnerability of users under the current pay-per-token pricing mechanism. Further, we show that, to eliminate the financial incentive to strategize, a pricing mechanism must price tokens linearly on their character count. While this makes a provider's profit margin vary across tokens, we introduce a simple prescription that allows a provider to maintain their average profit margin when transitioning to an incentive-compatible pricing mechanism. To complement our theoretical results, we conduct experiments with large language models from the $\texttt{Llama}$, $\texttt{Gemma}$ and $\texttt{Ministral}$ families, and prompts from a popular benchmarking platform.

Applications · Chemistry, Physics, and Earth Sciences

Yaotian Yang, Yiwen Tang, Yizhe Chen, Xiao Chen, Jiangjie Qiu, Hao Xiong, Haoyu Yin, Zhiyao Luo, Yifei Zhang, Sijia Tao 等

Reconstructing atomistic crystal structures from a single noisy STEM projection is an ill-posed inverse problem: multiple lattices can explain similar contrast, and purely feed-forward models cannot verify physical validity. We present **AutoMat**, a failure-aware agentic *controller* that performs inference-time hypothesis search with *closed-loop verification* to convert Scanning Transmission Electron Microscopy (STEM) images into simulation-ready crystal structures and downstream properties. AutoMat composes perception and physics modules—pattern-adaptive denoising, physics-guided template retrieval (as a fallback), symmetry-constrained atomic reconstruction, and MLIP-based relaxation/validation—and triggers rollback-and-retry when verification fails. For systematic evaluation, we introduce **STEM2Mat-Bench**, a benchmark dataset containing 450+ annotated samples. Performance is assessed using lattice root-mean-square deviation (RMSD), formation energy mean absolute error (MAE), and structure matching accuracy. Results demonstrate that AutoMat outperforms existing approaches including SOTA models, specialized domain tools, and closed-source multimodal large models. This work establishes a direct pathway from microscopic characterization to atomic-scale modeling, addressing a fundamental challenge in materials science.

Zibo Chen, Ruxin Li, Zilu Wang

Compute-In-Memory (CIM) accelerators are promising for energy-efficient edge inference, yet they faces fundamental challenges when deploying Deep Neural Networks (DNNs), as hardware-induced weight perturbations from intrinsic noise and device drift degrade accuracy and impede reliable inference. To tackle this challenge, we propose Diversity-aware Weight Perturbation (DWP), an immune-system-inspired training method that emulates affinity-based selection by exploiting sample-level prediction disagreement under diverse noise realizations to guide adaptive sample weighting, building robustness to weight perturbation. Experiments show that DWP-trained models consistently yield superior robustness, achieving over 15\% accuracy improvements compared to standard-trained models under severe weight perturbations (mismatch level up to 70\%) and maintaining inference accuracy at 90\% over a simulated one-year CIM operation with only 2\%–4\% variation in accuracy. Moreover, under matched model and inference configurations, deployment on low-precision CIM hardware reduces inference energy by 38\% compared to a GPU baseline. These results demonstrate that DWP enables robust and energy-efficient neural network deployment on resource-constrained edge devices with inherent hardware uncertainties.

Applications · Chemistry, Physics, and Earth Sciences

Ryan Liu, Eric Qu, Tobias Kreiman, Samuel Blau, Aditi Krishnapriyan

Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that can be missed by standard energy and force regression evaluations. Existing evaluations, such as microcanonical molecular dynamics (MD), are computationally expensive and primarily probe near-equilibrium states. To improve evaluation metrics for MLIPs, we introduce the Bond Smoothness Characterization Test (BSCT). This efficient benchmark probes the PES via controlled bond deformations and detects instabilities, including discontinuities, artificial minima, and spurious forces, both near and far from equilibrium. We show that BSCT correlates strongly with MD stability at a fraction of the cost. To demonstrate how BSCT can guide iterative model design, we use an unconstrained Transformer backbone as a testbed, showing how refinements like differentiable $k$-nearest neighbors and temperature-controlled attention systematically reduce artifacts identified by the metric, resulting in an MLIP that simultaneously achieves strong accuracy and physical soundness. Our results establish BSCT as an "in-the-loop" proxy that alerts MLIP developers to physical challenges that are not captured by current MLIP evaluations.

Applications · Chemistry, Physics, and Earth Sciences

Eric Qu, Brandon Wood, Aditi Krishnapriyan, Zachary Ulissi

Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive bias. However, as models scale to larger systems like biomolecules and electrolytes, they struggle to accurately capture long-range (LR) interactions, leading current approaches to rely on explicit physics-based terms or components. In this work, we propose AllScAIP, a straightforward, attention-based, and energy-conserving MLIP model that scales to O(100 million) training samples. It addresses the long-range challenge using an all-to-all node attention component that is purely data-driven. Extensive ablations reveal that in low-data/small-model regimes, inductive biases improve sample efficiency. However, as data and model size scale, these benefits diminish or even reverse, while all-to-all attention remains critical for capturing LR interactions. Our model achieves state-of-the-art energy/force accuracy on molecular systems (OMol25), while being competitive on materials (OMat24) and catalysts (OC20). Furthermore, it enables stable, long-timescale MD simulations that accurately recover experimental observables, including density and heat of vaporization predictions.