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Applications · Computer Vision

Josephine Elisabeth Oettinger, Zakhar Shumaylov, Johannes Bostelmann, Jan Lellmann, Carola-Bibiane Schönlieb

Incorporating group symmetries via equivariance into neural networks has emerged as a robust approach for overcoming the efficiency and data demands of modern deep learning. While most existing approaches, such as group convolutions and averaging-based methods, focus on compact, finite, or low-dimensional groups with linear actions, this work explores how equivariance can be extended to infinite-dimensional groups. We propose a strategy designed to induce diffeomorphism equivariance in pre-trained neural networks via energy-based canonicalisation. Formulating equivariance as an optimisation problem allows us to access the rich toolbox of already established differentiable image registration methods. Empirical results on segmentation and classification tasks confirm that our approach achieves approximate equivariance and generalises to unseen transformations without relying on extensive data augmentation or retraining.

Applications · Computer Vision

Wentao Zhang, Jinhu Qi, Weiqiang Jin, Yifei Zhang, Chan-Tong Lam, Irwin King

Recent progress in large-scale self-supervised learning has improved dense geometric prediction, but it remains unclear whether such scaling yields inference-time physical plausibility checks. We propose Scrambled Edges, a controlled counterfactual that injects salient edge-like cues while violating surface continuity, illumination coherence, and occlusion ordering. With energy-matched and structure-matched controls, we isolate the effect of unsupported edge evidence from high-frequency energy and edge sparsity. Across CNN/ViT/SSL depth predictors on NYU Depth v2 and KITTI, Scrambled Edges induce up to 3.2× larger deviation from clean predictions than energy-matched noise. The resulting Geometric Collapse propagates globally: even with oracle knowledge of the corrupted region, output-level repair recovers only 47%, with substantial error outside the mask. These findings provide controlled behavioral evidence that current dense predictors lack reliable mechanisms to quarantine physically unsupported edge cues, motivating explicit plausibility scoring and selective cue integration.

Deep Learning · Graph Neural Networks

Xianlin Zeng, Fan Xia, Xiangyu Chen

Text-attributed Graphs (TAGs) incorporate textual node attributes with graph structures to describe rich relational semantics. Recent efforts to integrate Graph Neural Networks (GNNs) and Large Language Models (LLMs) have shown promise for learning on TAGs, yet achieving well-aligned representations remains challenging. Prior studies largely rely on heuristics that perform coarse-grained matching. They lack sufficient constraints and ignore distributional alignment, leading to representation drift and limited generalization. Building on Energy-based Models (EBMs), we propose an **E**nergy-based **R**epresentation **Align**ment (ERAlign) framework that projects GNN-encoded graph structure and LLM-derived text embeddings in a shared latent space to achieve distribution consistency. Concretely, layer-wise alignment is quantified by a distance metric and optimized via an EBM objective. By decreasing energy values, our framework yields well-aligned representations for downstream tasks. During training, we introduce Energy Discrepancy (ED) to avoid high sampling costs associated with intractable normalization. ED also carries theoretical guarantees of higher training efficiency and reduced energy landscape distortion. Empirical evaluations on eight TAG datasets demonstrate that ERAlign obtains state-of-the-art performance across varying levels of supervision and cross-task transfer scenario.

Lichen Bai, zikai ZHOU, Shitong Shao, Wenliang Zhong, Shuo Yang, Shuo Chen, Bojun Cheng, Zeke Xie

Distribution Matching Distillation (DMD) is a powerful acceleration paradigm, yet its stability is often compromised in **Forbidden Zones**—regions where the real teacher provides unreliable guidance while the fake teacher exerts insufficient repulsive force. In this work, we propose a unified optimization framework that reinterprets prior art as implicit strategies to avoid these corrupted regions. Based on this insight, we introduce Adaptive Matching Distillation (**AMD**), a self-correcting mechanism that utilizes reward proxies to explicitly detect and escape Forbidden Zones. AMD dynamically prioritizes corrective gradients via structural signal decomposition and introduces Repulsive Landscape Sharpening to enforce steep energy barriers against failure mode collapse. Extensive experiments across image and video generation tasks (e.g., SDXL, Wan2.1) and rigorous benchmarks (e.g., VBench, GenEval) demonstrate that AMD significantly enhances sample fidelity and training robustness. For instance, AMD improves the HPSv2 score on SDXL from **30.64** to **31.25**, outperforming state-of-the-art baselines. These findings validate that explicitly rectifying optimization trajectories within Forbidden Zones is essential for pushing the performance ceiling of few-step generative models.

Deep Learning · Graph Neural Networks

Wentao Yu, Sheng Wan, Ge Gao, Bo Han, Chen Gong

Graph Federated Learning (GFL) enables distributed graph representation learning while protecting the privacy of graph data. However, GFL suffers from heterogeneity arising from diverse node features and structural topologies across multiple clients. To address both types of heterogeneity, we propose a novel graph Federated learning method via Semantic and Structural Alignment (FedSSA), which shares the knowledge of both node features and structural topologies. For node feature heterogeneity, we propose a novel variational model to infer class-wise node distributions, so that we can cluster clients based on inferred distributions and construct cluster-level representative distributions. We then minimize the divergence between local and cluster-level distributions to facilitate semantic knowledge sharing. For structural heterogeneity, we employ spectral Graph Neural Networks (GNNs) and propose a spectral energy measure to characterize structural information, so that we can cluster clients based on spectral energy and build cluster-level spectral GNNs. We then align the spectral characteristics of local spectral GNNs with those of cluster-level spectral GNNs to enable structural knowledge sharing. Experiments on six homophilic and five heterophilic graph datasets under both non-overlapping and overlapping partitioning settings demonstrate that FedSSA consistently outperforms eleven state-of-the-art methods. Our code is available at https://anonymous.4open.science/r/FedSSA.

Deep Learning · Graph Neural Networks

Chen Zhu, YAYING ZHANG

Graph anomaly detection (GAD) is a fundamental task in graph learning. However, most existing methods rely on the homophily assumption, which posits that connected nodes tend to share the same labels. This assumption often fails in the presence of edge heterophily, leading to degraded performance. We first observe that down-weighting heterophilic edges, relative to the original or randomly weighted graphs, results in a more concentrated spectral energy distribution, thereby facilitating the learning of discriminative spectral embeddings. Moreover, existing methods typically embed graphs in Euclidean spaces, neglecting the importance of heterophily in manifold spaces. Motivated by these observations, we propose HSMAD, a novel framework for GAD. It consists of two key components: the Heterophily-Weighted Spectral Filtering module, which reconstructs the Laplacian using heterophily-based edge weighting for spectral filtering, and the Heterophily-Routed Manifold Update module, which routes neighborhood messages to the appropriate manifold for node feature updates, enabling curvature-adaptive representation learning. These spectral and geometric representations are jointly leveraged for anomaly detection. Extensive experiments on six real-world datasets show that HSMAD achieves state-of-the-art performance across the average F1-Macro, AUROC, AUPRC, and G-Mean. Specifically, the average F1-Macro score improves by 2.66% over the best-performing method.

Deep Learning · Algorithms

Keigo Nishida, Eren Mehmet KIRAL, Kenichi Bannai, Mohammad Emtiyaz Khan, Thomas Moellenhoff

We propose a new algorithm enabling stable training under low-precision computations. We call this algorithm Log-normal Multiplicative Dynamics (LMD), and derive it by taking inspiration from the robustness of biological neural networks. Such networks use synapses whose size follow log-normal distribution and whose fluctuations follow noisy multiplicative dynamics. There has been no scalable algorithm to train modern deep networks that incorporates all such synaptic properties. We are able to include them in LMD by using a variational formulation where a log-normal posterior distribution is used. We show several results that involve low-precision matrix multiplications in the forward passes. This includes results for training Vision Transformer and GPT-2 from scratch. Our findings suggest that biologically inspired multiplicative dynamics offer a promising direction for future energy-efficient hardware.

Deep Learning · Generative Models and Autoencoders

Haoran Fang, Jinjie Fang, Tianxing Man, Wanli Shi, Xingchen Li, Bin Gu

Diffusion Transformers (DiTs) have achieved state-of-the-art generative performance, yet their iterative denoising process remains computationally expensive and energy-intensive. Spiking Neural Networks (SNNs) offer a promising neuromorphic alternative for energy efficiency; however, the non-differentiable nature of spiking neurons makes direct training difficult, positioning ANN-to-SNN conversion as a more practical, training-free solution. In this paper, we identify a critical challenge unique to converting DiTs: standard fixed-scale spiking neurons fail to accommodate the highly dynamic activation ranges inherent across denoising steps. This mismatch leads to cumulative errors that significantly degrade generation fidelity. To resolve this, we propose a novel conversion framework featuring Multi-Threshold (MT) neurons and a Membrane Potential Error-Feedback (MPEF) mechanism. MT neurons expand the expressive capacity of discrete spikes by employing a multi-level firing strategy. Concurrently, MPEF exploits the temporal correlation between successive denoising steps to recycle residual membrane potential, effectively compensating for information loss and mitigating distribution shifts without retraining. Extensive experiments on ImageNet demonstrate that our framework achieves competitive generative quality with superior energy efficiency, establishing a new performance benchmark for spiking Diffusion Transformers.

Social Aspects · Accountability, Transparency, and Interpretability

Jared Fernandez, Clara Na, Yonatan Bisk, Constantine Samaras, Emma Strubell

Proper accounting of the energy requirements and environmental impact of artificial intelligence (AI) systems is necessary for researchers, developers, policy makers, and users to assess the barriers to building systems at scale. With the growing complexity of pipelines and underlying infrastructure needed to develop and deploy AI systems, previous approaches for evaluating AI efficiency which focus on the costs of a single training run or an individual inference prediction are no longer sufficient. In this position paper, we enunciate the need for applying life cycle assessment to evaluate the costs of the machine learning model development and deployment pipeline to properly account for the required resources and downstream impact. Life cycle assessments enable the incorporation of costs across the full life cycle of an AI system and its underlying infrastructure, from the embodied costs associated with the physical computing hardware through the operational costs in training and inference.

Probabilistic Methods · Monte Carlo and Sampling Methods

Aaron Havens, Brian Karrer, Neta Shaul

Sampling from unnormalized densities is analogous to the generative modeling problem, but the target distribution is defined by a known energy function instead of data samples. Evaluating the energy function is often costly, and thus a primary challenge is to learn an efficient sampler. We introduce *Flow Sampling*, a framework built on diffusion models and flow matching for the data-free setting. Our training objective is conditioned on a noise sample and regresses onto a *denoising* diffusion drift constructed from the energy function. In contrast, diffusion models' objective is conditioned on a data sample and regresses onto a *noising* diffusion drift. We utilize the interpolant process to minimize the number of energy function evaluations during training, resulting in an efficient and scalable method for sampling unnormalized densities. Furthermore, our formulation naturally extends to Riemannian manifolds, enabling diffusion-based sampling in geometries beyond the Euclidean space. We derive a closed-form formula for the conditional drift on constant curvature manifolds, including hyperspheres and hyperbolic spaces. We evaluate Flow Sampling on synthetic energy benchmarks, large-scale amortized molecular conformer generation, and distributions supported on the sphere, demonstrating strong empirical performance.

General Machine Learning · Clustering

Yuwei Bian, Shidong Wang, Haofeng Zhang

Generalized Category Discovery (GCD) aims to learn semantically structured representations for discovering novel categories in unlabeled data using supervision from known classes. Most existing methods rely on self-supervised contrastive learning (CL) with consistency and uniformity objectives. We identify an inherent optimization conflict between these objectives: while uniformity enforces global feature dispersion, it can hinder the formation of class-discriminative and semantically coherent structures. To address this issue, we propose a two-stage framework that decouples representation learning from self-contrastive regularization. The first stage learns category-anchored representations aligned with known class prototypes, while the second stage extends the representation space to novel categories via a consistency objective enhanced with unified semantic regularization. We further introduce a Semantic Exploration Energy mechanism to capture shared semantics across categories and mitigate information loss caused by prototype orthogonalization. The resulting framework, termed *Consistency-under-Unified Semantic Regularization*(**CURE**), achieves state-of-the-art performance on multiple benchmarks and substantially reduces the performance gap between known and novel categories.

Theory · Learning Theory

Mehryar Mohri, Yutao Zhong

The choice of loss function in classification involves a fundamental trade-off: smooth losses (like Cross-Entropy) enable fast optimization rates but yield slow square-root consistency bounds, while piecewise-linear losses (like Hinge) offer fast linear consistency rates but suffer from non-differentiability. We propose *Linear-Core (LC) Surrogates*, a new family of convex loss functions that resolve this tension by stitching a linear core to a smooth tail. We prove that these surrogates are differentiable everywhere while retaining strict linear $H$-consistency bounds, effectively combining the optimization benefits of smoothness with the statistical efficiency of margin-based losses. In the structured prediction setting, we show that this smoothness unlocks a massive computational and energy advantage: it allows for an unbiased stochastic gradient estimator that bypasses the quadratic complexity $O(|\mathcal{Y}|^2)$ of exact inference (e.g., Viterbi). Empirically, our method achieves a *23$\times$ speedup* over Structured SVMs on large-vocabulary sequence tagging tasks and demonstrates superior robustness to instance-dependent label noise, outperforming Cross-Entropy by *2.6\%* on corrupted CIFAR-10.

Applications · Chemistry, Physics, and Earth Sciences

Danyal Rehman, Charlie Tan, Yoshua Bengio, Joey Bose, Alexander Tong

Efficient sampling of molecular systems at thermodynamic equilibrium is a hallmark challenge in statistical physics. This challenge has driven the development of Boltzmann Generators (BGs), which allow rapid generation of uncorrelated equilibrium samples by combining a generative model with exact likelihoods and an importance sampling correction. However, modern BGs predominantly rely on Normalizing Flows (NFs), which either suffer from limited expressivity due to strict invertibility constraints (discrete time) or computationally expensive likelihoods (continuous time). In this paper, we propose Autoregressive Boltzmann Generators (ArBG), a novel autoregressive modelling framework that overcomes these limitations by departing from the flow-based BG paradigm. ArBG circumvents the topological constraints of flows and enables sequential inference-time interventions, while offering enhanced scalability by leveraging architectures effective in Large Language Models. We empirically demonstrate that ArBG leads to significant improvements over flow-based models across all benchmarks, but particularly in larger peptide systems such as the 10-residue Chignolin. Furthermore, we introduce Robin, a 132M parameter transferable model trained with the ArBG framework which improves over the previous state-of-the-art, reducing the zero-shot energy error, $\mathcal{E}$-$\mathcal{W}_2$, on 8-residue systems by $\sim 60$\%.

Deep Learning · Algorithms

Yunhe Han, Yunqi Gao, Bing Hu, Mahdi Boloursaz Mashhadi, Yitong Duan, Pei Xiao, Yanfeng Zhang

Speculative decoding can significantly accelerate LLM inference, especially given that its cloud-edge collaborative deployment offers cloud workload offloading, offline robustness, and privacy enhancement. However, existing collaborative inference frameworks with speculative decoding are constrained by (i) sequential token generation and communication with low resource utilization, and (ii) inflexible cloud non-autoregressive verification (NAV) triggering that induces premature verification or costly rollbacks. In this paper, we propose PipeSD, an efficient cloud-edge collaborative pipeline inference framework with speculative decoding. PipeSD overlaps token generation and communication by a token-batch pipeline scheduling mechanism optimized by dynamic programming, and improves verification flexibility through a dual-threshold NAV triggering mechanism with a lightweight Bayesian optimization autotuner. We implement PipeSD using llama-cpp-python, PyTorch, and FastAPI, and evaluate it on a real-world cloud-edge testbed with two draft-target model pairs across four scenarios. Results show that PipeSD consistently outperforms state-of-the-art baselines, achieving $1.16\times$-$2.16\times$ speedup and reducing energy consumption by $14.3$%-$25.3$%. Our code is available at https://anonymous.4open.science/r/PipeSD.

Applications · Robotics

Mingchen Song, Xiang Deng, Jie Wei, Dongmei Jiang, Liqiang Nie, Weili Guan

Diverse Vision-language-action (VLA) models have been proposed and demonstrated remarkable capabilities in robotic manipulation. However, how to effectively ensemble VLAs to further enhance performance remains largely unexplored, as conventional ensemble techniques designed for discriminative tasks cannot be directly applied to generative action policies with high-dimensional, multimodal distributions. To address this challenge, we propose EnsembleVLA, an energy-based framework that enables principled ensemble of diverse VLA models. We establish a unified theoretical framework showing that both diffusion-based and flow-based VLA models can be formulated as energy-based models, where additive energy combination naturally induces policy composition at the distribution level. This theoretical foundation enables multiple pre-trained policies to be seamlessly aggregated into a stronger ensemble policy. Building upon this compositional framework, EnsembleVLA further incorporates learnable composition weights for dynamic policy balancing, coupled with a confidence-aware gating mechanism that adaptively modulates bounded residual corrections, collectively ensuring stable and robust task execution. Extensive experiments demonstrate that EnsembleVLA achieves competitive performance across various tasks in both simulated and real-world environments.

Applications · Robotics

Ruiqi Song, Dujun Nie, Siyu Teng, Baiyong Ding, Xiaotong Zhang, Dong Li, Chenming Zhang, Yuchen Li, Hangbin Wu, Long Chen

Vision-Language-Action (VLA) models have become a central paradigm for embodied intelligence. However, most existing approaches are built on large-scale Transformers, resulting in substantial inference latency and energy consumption that limit their practical deployment in low-power, real-time scenarios. We propose SpikeVLA, an end-to-end spiking VLA framework for embodied navigation with energy-efficient inference, consisting of three key components. (i) a spiking vision encoder, Spike-V, that replaces dense continuous computation with event-driven spiking representations to reduce the energy cost of visual representation learning, (ii) a multimodal spiking large language model, Spike-L, that reformulates cross-modal reasoning with spiking dynamics and token-level event-driven sparsity to further lower inference overhead, and (iii) a spiking action policy network, Spike-A, that uses Laplacian-kernel population coding and end-to-end reinforcement learning to produce stable, robust continuous control under low-energy constraints. Experiments on multimodal interaction and robotic control tasks show that SpikeVLA significantly reduces energy consumption and computational overhead while maintaining competitive performance, highlighting its potential for low-power, real-time embodied intelligence.

Applications · Computer Vision

Zhenggang Wang, Wang Wu, Lianghuazhe, Tai-Xiang Jiang

Pansharpening fuses high-resolution panchromatic (PAN) images with low-resolution multispectral (LMS) images. For spatial-spectral fusion, Fast Fourier Transform (FFT)-based methods provide a global receptive field to capture long-range dependencies and naturally separate frequency components. However, most existing approaches directly transplant spatial operators like convolution or self-attention, while disregarding the fundamental structure of the spectrum: a strict spatial correspondence where each coordinate represents a specific frequency component, and a highly non-uniform, radially decaying energy distribution. To address this, we revisit the classical Butterworth filter, a frequencydomain operator defined directly on spectral coordinates that is inherently suited for processing such structured representations. We generalize the standard isotropic Butterworth filter into an anisotropic, learnable frequency-domain gating mechanism, establishing an efficient alternative to self-attention, and propose the Anisotropic Butterworth Fusion Network (ABFNet). Its core is a novel dual-branch gating module that employs learnable anisotropic Butterworth filters to perform adaptive direction-aware feature selection, integrating global context and local details with linear complexity. Extensive experiments show that ABFNet achieves state-of-the-art (SOTA) performance on pansharpening benchmarks with low computational overhead. Furthermore, its superior accuracy on CIFAR-100 classification validates the broader applicability of this frequency-domain learning paradigm.

Applications · Chemistry, Physics, and Earth Sciences

Dario Coscia, Pim de Haan, Max Welling

Machine Learning Interatomic Potentials (MLIPs) are becoming a central tool in simulation-based chemistry. However, like most deep learning models, MLIPs struggle to make accurate predictions on out-of-distribution data or when trained in a data-scarce regime, both common scenarios in simulation-based chemistry. Moreover, MLIPs do not provide uncertainty estimates by construction, which are fundamental to guide active learning pipelines and to ensure the accuracy of simulation results compared to quantum calculations. To address this shortcoming, we propose BLIPs: Bayesian Learned Interatomic Potentials. BLIP is a scalable, architecture-agnostic variational Bayesian framework for training or fine-tuning MLIPs, built on an adaptive version of Variational Dropout. BLIP delivers well-calibrated uncertainty estimates and minimal computational overhead for energy and forces prediction at inference time, while integrating seamlessly with (equivariant) message-passing architectures. Empirical results on simulation-based computational chemistry tasks demonstrate improved predictive accuracy with respect to standard MLIPs, and trustworthy uncertainty estimates, especially in data-scarse or heavy out-of-distribution regimes. Moreover, fine-tuning pretrained MLIPs with BLIP yields consistent performance gains and calibrated uncertainties.

Applications · Chemistry, Physics, and Earth Sciences

Vincent Guan, Lazar Atanackovic, Kirill Neklyudov

The population dynamics of molecules, cells, and organisms are governed by a number of unknown internal and external forces. In the last decade, population dynamics have predominately been modeled with Wasserstein gradient flows. However, since gradient flows minimize free energy, they fail to capture important dynamical properties, such as periodicity. In this work, we propose a change in perspective by considering population dynamics that minimize Wasserstein Lagrangian action, rather than free energy. As our main theoretical contributions, we derive the Hamiltonian equations of motion from the principle of least population-level action and we show that these mechanics encompass classical mechanics, quantum mechanics, and gradient flows. We further leverage the Hamiltonian perspective to propose an algorithm that learns the population mechanics from observed marginals, without specifying the Lagrangian. We demonstrate that by directly learning the population mechanics, our method forecasts and interpolates unseen marginals without a reference process, and outperforms gradient flow and flow matching methods across a wide range of real and simulated experiments.

Applications · Chemistry, Physics, and Earth Sciences

Minkyu Kim, Nayoung Kim, Honghui Kim, Sungsoo Ahn

Discovering heterogeneous catalysts tailored for specific reaction intermediates remains a fundamental bottleneck in materials science. While traditional trial-and-error methods and recent generative models have shown promise, they struggle to capture the intrinsic coupling between surface geometry and adsorbate interactions. To address this limitation, we propose CatFlow, a flow matching-based framework for de novo design and structure prediction of heterogeneous catalysts. Our model operates on a primitive cell-based factorized representation of the slab-adsorbate complex, reducing the number of learnable variables by an average of 9.2x while explicitly encoding the surface orientation of the slab-adsorbate interface. Experiments on the Open Catalyst 2020 dataset demonstrate that CatFlow significantly improves the structural fidelity of generated catalysts compared to autoregressive and sequential baselines. Further experiments show that the generated structures accurately capture the adsorption energy distributions of physically plausible interfaces and lie closer to thermodynamic local minima.