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General Machine Learning · Representation Learning

Runjian Chen, Hyoungseob Park, Bo Zhang, Wenqi Shao, Ping Luo, Alex Wong

Labeling LiDAR point clouds is notoriously time-and-energy-consuming, which spurs recent unsupervised 3D representation learning methods to alleviate the labeling burden in LiDAR perception via pretrained weights. Existing work focus on either masked auto encoding or contrastive learning on LiDAR point clouds, which neglects the temporal LiDAR sequence that naturally accounts for object motion (and their semantics). Instead, we propose TREND, short for Temporal REndering with Neural fielD, to learn 3D representation via forecasting the future observation in an unsupervised manner. TREND integrates forecasting for 3D pre-training through a Recurrent Embedding scheme to generate 3D embeddings across time and a Temporal LiDAR Neural Field specifically designed for LiDAR modality to represent the 3D scene, with which we compute the loss using differentiable rendering. We evaluate TREND on 3D object detection and LiDAR semantic segmentation tasks on popular datasets, including Once, Waymo, NuScenes, and SemanticKITTI. TREND generally improves from-scratch models across datasets and tasks and brings gains of 1.77\% mAP on Once and 2.11\% mAP on NuScenes, which are up to 400\% more improvement compared to previous SOTA unsupervised 3D pre-training methods. Codes and models will be available.

Jiyao Zhang, Zhiyuan Ma, Tianhao Wu, Zeyuan Chen, Hao Dong

Dexterous grasping in cluttered environments presents substantial challenges due to the high degrees of freedom of dexterous hands, occlusion, and potential collisions arising from diverse object geometries and complex layouts. To address these challenges, we propose CADGrasp, a two-stage algorithm for general dexterous grasping using single-view point cloud inputs. In the first stage, we predict a scene-decoupled, contact- and collision-aware representation—sparse IBS—as the optimization target. Sparse IBS compactly encodes the geometric and contact relationships between the dexterous hand and the scene, enabling stable and collision-free dexterous grasp pose optimization. To enhance the prediction of this high-dimensional representation, we introduce an occupancy-diffusion model with voxel-level conditional guidance and force closure score filtering. In the second stage, we develop several energy functions and ranking strategies for optimization based on sparse IBS to generate high-quality dexterous grasp poses. Extensive experiments in both simulated and real-world settings validate the effectiveness of our approach, demonstrating its capability to mitigate collisions while maintaining a high grasp success rate across diverse objects and complex scenes.

Deep Learning · Graph Neural Networks

Alessandro Trenta, Alessio Gravina, Davide Bacciu

Capturing effective long-range information propagation remains a fundamental yet challenging problem in graph representation learning. Motivated by this, we introduce SONAR, a novel GNN architecture inspired by the dynamics of wave propagation in continuous media. SONAR models information flow on graphs as oscillations governed by the wave equation, allowing it to maintain effective propagation dynamics over long distances. By integrating adaptive edge resistances and state-dependent external forces, our method balances conservative and non-conservative behaviors, improving the ability to learn more complex dynamics. We provide a rigorous theoretical analysis of SONAR's energy conservation and information propagation properties, demonstrating its capacity to address the long-range propagation problem. Extensive experiments on synthetic and real-world benchmarks confirm that SONAR achieves state-of-the-art performance, particularly on tasks requiring long-range information exchange.

Optimization

RUIYAO MIAO, Junren Xiao, Shiya Tsang, Hui Xiong, Ying Nian Wu

Existing Bayesian Optimization (BO) methods typically balance exploration and exploitation to optimize costly objective functions. However, these methods often suffer from a significant one-step bias, which may lead to convergence toward local optima and poor performance in complex or high-dimensional tasks. Recently, Black-Box Optimization (BBO) has achieved success across various scientific and engineering domains, particularly when function evaluations are costly and gradients are unavailable. Motivated by this, we propose the Reinforced Energy-Based Model for Bayesian Optimization (REBMBO), which integrates Gaussian Processes (GP) for local guidance with an Energy-Based Model (EBM) to capture global structural information. Notably, we define each Bayesian Optimization iteration as a Markov Decision Process (MDP) and use Proximal Policy Optimization (PPO) for adaptive multi-step lookahead, dynamically adjusting the depth and direction of exploration to effectively overcome the limitations of traditional BO methods. We conduct extensive experiments on synthetic and real-world benchmarks, confirming the superior performance of REBMBO. Additional analyses across various GP configurations further highlight its adaptability and robustness.

Reinforcement Learning · Deep RL

Felix Chalumeau, Daniel Rajaonarivonivelomanantsoa, Ruan John de Kock, Juan Formanek, Sasha Abramowitz, Omayma Mahjoub, Wiem Khlifi, Simon Du Toit, Louay Nessir, Refiloe Shabe 等

Reinforcement learning (RL) systems have countless applications, from energy-grid management to protein design. However, such real-world scenarios are often extremely difficult, combinatorial in nature, and require complex coordination between multiple agents. This level of complexity can cause even state-of-the-art RL systems, trained until convergence, to hit a performance ceiling which they are unable to break out of with zero-shot inference. Meanwhile, many digital or simulation-based applications allow for an inference phase that utilises a specific time and compute budget to explore multiple attempts before outputting a final solution. In this work, we show that such an inference phase employed at execution time, and the choice of a corresponding inference strategy, are key to breaking the performance ceiling observed in complex multi-agent RL problems. Our main result is striking: we can obtain up to a 126% and, on average, a 45% improvement over the previous state-of-the-art across 17 tasks, using only a couple seconds of extra wall-clock time during execution. We also demonstrate promising compute scaling properties, supported by over 60k experiments, making it the largest study on inference strategies for complex RL to date. We make all of our experimental data and code available.

Applications · Chemistry and Drug Discovery

Lorenz Vaitl, Leon Klein

Boltzmann Generators have emerged as a promising machine learning tool for generating samples from equilibrium distributions of molecular systems using Normalizing Flows and importance weighting. Recently, Flow Matching has helped speed up Continuous Normalizing Flows (CNFs), scale them to more complex molecular systems, and minimize the length of the flow integration trajectories. We investigate the benefits of using path gradients to fine-tune CNFs initially trained by Flow Matching, in the setting where a target energy is known. Our experiments show that this hybrid approach yields up to a threefold increase in sampling efficiency for molecular systems, all while using the same model, a similar computational budget and without the need for additional sampling. Furthermore, by measuring the length of the flow trajectories during fine-tuning, we show that path gradients largely preserve the learned structure of the flow.

Deep Learning · Generative Models and Autoencoders

Benjamin Hoover, Zhaoyang Shi, Krishnakumar Balasubramanian, Dmitry Krotov, Parikshit Ram

We propose a novel energy function for Dense Associative Memory (DenseAM) networks, the log-sum-ReLU (LSR), inspired by optimal kernel density estimation. Unlike the common log-sum-exponential (LSE) function, LSR is based on the Epanechnikov kernel and enables exact memory retrieval with exponential capacity without requiring exponential separation functions. Uniquely, it introduces abundant additional emergent local minima while preserving perfect pattern recovery --- a characteristic previously unseen in DenseAM literature. Empirical results show that LSR energy has significantly more local minima (memories) that have comparable log-likelihood to LSE-based models. Analysis of LSR's emergent memories on image datasets reveals a degree of creativity and novelty, hinting at this method's potential for both large-scale memory storage and generative tasks.

Deep Learning · Generative Models and Autoencoders

Hongyi Chen, Jianhai Shu, Jingtao Ding, Yong Li, Xiao-Ping (Steven) Zhang

Langevin dynamics sampling suffers from extremely low generation speed, fundamentally limited by numerous fine-grained iterations to converge to the target distribution. We introduce PID-controlled Langevin Dynamics (PIDLD), a novel sampling acceleration algorithm that reinterprets the sampling process using control-theoretic principles. By treating energy gradients as feedback signals, PIDLD combines historical gradients (the integral term) and gradient trends (the derivative term) to efficiently traverse energy landscapes and adaptively stabilize, thereby significantly reducing the number of iterations required to produce high-quality samples. Our approach requires no additional training, datasets, or prior information, making it immediately integrable with any Langevin-based method. Extensive experiments across image generation and reasoning tasks demonstrate that PIDLD achieves higher quality with fewer steps, making Langevin-based generative models more practical for efficiency-critical applications. The implementation can be found at \href{https://github.com/tsinghua-fib-lab/PIDLD}{https://github.com/tsinghua-fib-lab/PIDLD}.

Applications · Chemistry and Drug Discovery

Noémie Bergues, Arthur Carré, Paul Join-Lambert, Brice Hoffmann, Arnaud Blondel, Hamza Tajmouati

Predicting the 3D conformation of small molecules within protein binding sites is a key challenge in drug design. When a crystallized reference ligand (template) is available, it provides geometric priors that can guide 3D pose prediction. We present a two-stage method for ligand conformation generation guided by such templates. In the first stage, we introduce a molecular alignment approach based on flow-matching to generate 3D coordinates for the ligand, using the template structure as a reference. In the second stage, a differentiable pose optimization procedure refines this conformation based on shape and pharmacophore similarities, internal energy, and, optionally, the protein binding pocket. We introduce a new benchmark of ligand pairs co-crystallized with the same target to evaluate our approach and show that it outperforms standard docking tools and open-access alignment methods, especially in cases involving low similarity to the template or high ligand flexibility.

Deep Learning · Algorithms

Xiaochen Zhao, Chengting Yu, Kairong Yu, Lei Liu, Aili Wang

Spiking Neural Networks (SNNs) exhibit exceptional energy efficiency on neuromorphic hardware due to their sparse activation patterns. However, conventional training methods based on surrogate gradients and Backpropagation Through Time (BPTT) not only lag behind Artificial Neural Networks (ANNs) in performance, but also incur significant computational and memory overheads that grow linearly with the temporal dimension. To enable high-performance SNN training under limited computational resources, we propose an enhanced self-distillation framework, jointly optimized with rate-based backpropagation. Specifically, the firing rates of intermediate SNN layers are projected onto lightweight ANN branches, and high-quality knowledge generated by the model itself is used to optimize substructures through the ANN pathways. Unlike traditional self-distillation paradigms, we observe that low-quality self-generated knowledge may hinder convergence. To address this, we decouple the teacher signal into reliable and unreliable components, ensuring that only reliable knowledge is used to guide the optimization of the model. Extensive experiments on CIFAR-10, CIFAR-100, CIFAR10-DVS, and ImageNet demonstrate that our method reduces training complexity while achieving high-performance SNN training. Our code is available at https://github.com/Intelli-Chip-Lab/enhanced-self-distillation-framework-for-snn.

Optimization · Discrete Optimization

Nguyen Do, Bach Ngo, Youval Kashuv, Canh Pham, Hanghang Tong, My T. Thai

We study the Quality of Service Degradation (QoSD) problem, in which an adversary perturbs edge weights to degrade network performance. This setting arises in both network infrastructures and distributed ML systems, where communication quality, not just connectivity, determines functionality. While classical methods rely on combinatorial optimization, and recent ML approaches address only restricted linear variants with small-size networks, no prior model directly tackles the QoSD problem under nonlinear edge-weight functions. This work proposes Hephaestus, a self-reinforcing generative framework that synthesizes feasible solutions in latent space, to fill this gap. Our method includes three phases: (1) Forge: a Predictive Path-Stressing (PPS) algorithm that uses graph learning and approximation to produce feasible solutions with performance guarantee, (2) Morph: a new theoretically grounded training paradigm for Mixture of Conditional VAEs guided by an energy-based model to capture solution feature distributions, and (3) Refine: a reinforcement learning agent that explores this space to generate progressively near-optimal solutions using our designed differentiable reward function. Experiments on both synthetic and real-world networks show that our approach consistently outperforms classical and ML baselines, particularly in scenarios with nonlinear cost functions where traditional methods fail to generalize.

Applications · Physics

Fabian J. Roth, Dominik K. Klein, Maximilian Kannapinn, Jan Peters, Oliver Weeger

In recent years, nonlinear dynamic system identification using artificial neural networks has garnered attention due to its broad potential applications across science and engineering. However, purely data-driven approaches often struggle with extrapolation and may yield physically implausible forecasts. Furthermore, the learned dynamics can exhibit instabilities, making it difficult to apply such models safely and robustly. This article introduces stable port-Hamiltonian neural networks, a machine learning architecture that incorporates physical biases of energy conservation and dissipation while ensuring global Lyapunov stability of the learned dynamics. Through illustrative and real-world examples, we demonstrate that these strong inductive biases facilitate robust learning of stable dynamics from sparse data, while avoiding instability and surpassing purely data-driven approaches in accuracy and physically meaningful generalization. Furthermore, the model's applicability and potential for data-driven surrogate modeling are showcased on multi-physics simulation data.

Reinforcement Learning · Multi-agent

Utkarsh Chavan, Prashant Trivedi, Nandyala Hemachandra

Multi-agent systems (MAS) are central to applications such as swarm robotics and traffic routing, where agents must coordinate in a decentralized manner to achieve a common objective. Stochastic Shortest Path (SSP) problems provide a natural framework for modeling decentralized control in such settings. While the problem of learning in SSP has been extensively studied in single-agent settings, the decentralized multi-agent variant remains largely unexplored. In this work, we take a step towards addressing that gap. We study decentralized multi-agent SSPs (Dec-MASSPs) under linear function approximation, where the transition dynamics and costs are represented using linear models. Applying novel symmetry-based arguments, we identify the structure of optimal policies. Our main contribution is the first regret lower bound for this setting based on the construction of hard-to-learn instances for any number of agents, $n$. Our regret lower bound of $\Omega(\sqrt{K})$, over $K$ episodes, highlights the inherent learning difficulty in Dec-MASSPs. These insights clarify the learning complexity of decentralized control and can further guide the design of efficient learning algorithms in multi-agent systems.

Theory · Reinforcement Learning and Planning

Jifeng Hu, Sili Huang, Zhejian Yang, Shengchao Hu, Li Shen, Hechang Chen, Lichao Sun, Yi Chang, Dacheng Tao

Conditional decision generation with diffusion models has shown powerful competitiveness in reinforcement learning (RL). Recent studies reveal the relation between energy-function-guidance diffusion models and constrained RL problems. The main challenge lies in estimating the intermediate energy, which is intractable due to the log-expectation formulation during the generation process. To address this issue, we propose the Analytic Energy-guided Policy Optimization (AEPO). Specifically, we first provide a theoretical analysis and the closed-form solution of the intermediate guidance when the diffusion model obeys the conditional Gaussian transformation. Then, we analyze the posterior Gaussian distribution in the log-expectation formulation and obtain the target estimation of the log-expectation under mild assumptions. Finally, we train an intermediate energy neural network to approach the target estimation of log-expectation formulation. We apply our method in 30+ offline RL tasks to demonstrate the effectiveness of our method. Extensive experiments illustrate that our method surpasses numerous representative baselines in D4RL offline reinforcement learning benchmarks.

Deep Learning · Generative Models and Autoencoders

Michal Balcerak, Tamaz Amiranashvili, Antonio Terpin, Suprosanna Shit, Lea Bogensperger, Sebastian Kaltenbach, Petros Koumoutsakos, Bjoern Menze

Current state-of-the-art generative models map noise to data distributions by matching flows or scores. A key limitation of these models is their inability to readily integrate available partial observations and additional priors. In contrast, energy-based models (EBMs) address this by incorporating corresponding scalar energy terms. Here, we propose Energy Matching, a framework that endows flow-based approaches with the flexibility of EBMs. Far from the data manifold, samples move from noise to data along irrotational, optimal transport paths. As they approach the data manifold, an entropic energy term guides the system into a Boltzmann equilibrium distribution, explicitly capturing the underlying likelihood structure of the data. We parameterize these dynamics with a single time-independent scalar field, which serves as both a powerful generator and a flexible prior for effective regularization of inverse problems. The present method substantially outperforms existing EBMs on CIFAR-10 and ImageNet generation in terms of fidelity, while retaining simulation-free training of transport-based approaches away from the data manifold. Furthermore, we leverage the flexibility of the method to introduce an interaction energy that supports the exploration of diverse modes, which we demonstrate in a controlled protein generation setting. This approach learns a scalar potential energy, without time conditioning, auxiliary generators, or additional networks, marking a significant departure from recent EBM methods. We believe this simplified yet rigorous formulation significantly advances EBMs capabilities and paves the way for their wider adoption in generative modeling in diverse domains.

Computer Vision · 3D Rendering & Reconstruction

Jiacheng Fu, Yue Li, Xin Dong, Wenming Weng, Yueyi Zhang, Zhiwei Xiong

Event-based structured light (SL) systems have attracted increasing attention for their potential in high-performance 3D measurement. Despite the inherent HDR capability of event cameras, reflective and absorptive surfaces still cause event cluttering and absence, which produce overexposed and underexposed regions that degrade the reconstruction quality. In this work, we present the first HDR 3D measurement framework specifically designed for event-based SL systems. First, we introduce a multi-contrast HDR coding strategy that facilitates imaging of areas with different reflectance. Second, to alleviate inter-frame interference caused by overexposed and underexposed areas, we propose a universal confidence-driven stereo matching strategy. Specifically, we estimate a confidence map as the fusion weight for features via an energy-guided confidence estimation. Further, we propose the confidence propagation volume, an innovative cost volume that offers both effective suppression of inter-frame interference and strong representation capability. Third, we contribute an event-based SL simulator and propose the first event-based HDR SL dataset. We also collect a real-world benchmarking dataset with ground truth. We validate the effectiveness of our method with the proposed confidence-driven strategy on both synthetic and real-world datasets. Experimental results demonstrate that our proposed HDR framework enables accurate 3D measurement even under extreme conditions.

General Machine Learning · Representation Learning

Louis Bethune, David Vigouroux, Yilun Du, Rufin VanRullen, Thomas Serre, Victor Boutin

What is the shortest path between two data points lying in a high-dimensional space? While the answer is trivial in Euclidean geometry, it becomes significantly more complex when the data lies on a curved manifold—requiring a Riemannian metric to describe the space's local curvature. Estimating such a metric, however, remains a major challenge in high dimensions. In this work, we propose a method for deriving Riemannian metrics directly from pretrained Energy-Based Models (EBMs)—a class of generative models that assign low energy to high-density regions. These metrics define spatially varying distances, enabling the computation of geodesics—shortest paths that follow the data manifold’s intrinsic geometry. We introduce two novel metrics derived from EBMs and show that they produce geodesics that remain closer to the data manifold and exhibit lower curvature distortion, as measured by alignment with ground-truth trajectories. We evaluate our approach on increasingly complex datasets: synthetic datasets with known data density, rotated character images with interpretable geometry, and high-resolution natural images embedded in a pretrained VAE latent space. Our results show that EBM-derived metrics consistently outperform established baselines, especially in high-dimensional settings. Our work is the first to derive Riemannian metrics from EBMs, enabling data-aware geodesics and unlocking scalable, geometry-driven learning for generative modeling and simulation.

Applications · Chemistry and Drug Discovery

Elena Zamaraeva, Christopher Collins, George Darling, Matthew S Dyer, Bei Peng, Rahul Savani, Dmytro Antypov, Vladimir Gusev, Judith Clymo, Paul Spirakis 等

Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a new multi-agent reinforcement learning method called Multi-Agent Crystal Structure optimization (MACS) to address the problem of periodic crystal structure optimization. MACS treats geometry optimization as a partially observable Markov game in which atoms are agents that adjust their positions to collectively discover a stable configuration. We train MACS across various compositions of reported crystalline materials to obtain a policy that successfully optimizes structures from the training compositions as well as structures of larger sizes and unseen compositions, confirming its excellent scalability and zero-shot transferability. We benchmark our approach against a broad range of state-of-the-art optimization methods and demonstrate that MACS optimizes periodic crystal structures significantly faster, with fewer energy calculations, and the lowest failure rate.

Applications · Language, Speech and Dialog

Jiacong Zhou, Jiaxu Miao, xianyun wang, Jun Yu

Large Language Models (LLMs) have shown the promising planning capabilities for robotic manipulation, which advances the development of embodied intelligence significantly. However, existing LLM-driven robotic manipulation approaches excel at simple pick-and-place tasks but are insufficient for complex manipulation tasks due to inaccurate procedural knowledge. Besides, for embodied intelligence, equipping a large scale LLM is energy-consuming and inefficient, which affects its real-world application. To address the above problems, we propose Hierarchical Procedural Knowledge Graphs (\textbf{HP-KG}) to enhance LLMs for complex robotic planning while significantly reducing the demand for LLM scale in robotic manipulation. Considering that the complex real-world tasks require multiple steps, and each step is composed of robotic-understandable atomic actions, we design a hierarchical knowledge graph structure to model the relationships between tasks, steps, and actions. This design bridges the gap between human instructions and robotic manipulation actions. To construct HP-KG, we develop an automatic knowledge graph construction framework powered by LLM-based multi-agents, which eliminates costly manual efforts while maintaining high-quality graph structures. The resulting HP-KG encompasses over 40k activity steps across more than 6k household tasks, spanning diverse everyday scenarios. Extensive experiments demonstrate that small scale LLMs (7B) enhanced by our HP-KG significantly improve the planning capabilities, which are stronger than 72B LLMs only. Encouragingly, our approach remains effective on the most powerful GPT-4o model.

Deep Learning · Graph Neural Networks

Yixuan Ma, Kai Yi, Pietro Lió, Shi Jin, Yuguang Wang

Hypergraphs effectively model higher-order relationships in natural phenomena, capturing complex interactions beyond pairwise connections. We introduce a novel hypergraph message passing framework inspired by interacting particle systems, where hyperedges act as fields inducing shared node dynamics. By incorporating attraction, repulsion, and Allen-Cahn forcing terms, particles of varying classes and features achieve class-dependent equilibrium, enabling separability through the particle-driven message passing. We investigate both first-order and second-order particle system equations for modeling these dynamics, which mitigate over-smoothing and heterophily thus can capture complete interactions. The more stable second-order system permits deeper message passing. Furthermore, we enhance deterministic message passing with stochastic element to account for interaction uncertainties. We prove theoretically that our approach mitigates over-smoothing by maintaining a positive lower bound on the hypergraph Dirichlet energy during propagation and thus to enable hypergraph message passing to go deep. Empirically, our models demonstrate competitive performance on diverse real-world hypergraph node classification tasks, excelling on both homophilic and heterophilic datasets. Source code is available at \href{https://github.com/Xuan-Elfin/HAMP}{the link}.