论文检索

Applications · Chemistry and Drug Discovery

Anyi Li, Jiacheng Cen, Songyou Li, Mingze Li, YANG YU, Wenbing Huang

Accurate prediction of ionic conductivity in electrolyte systems is crucial for advancing numerous scientific and technological applications. While significant progress has been made, current research faces two fundamental challenges: (1) the lack of high-quality standardized benchmarks, and (2) inadequate modeling of geometric structure and intermolecular interactions in mixture systems. To address these limitations, we first reorganize and enhance the CALiSol and DiffMix electrolyte datasets by incorporating geometric graph representations of molecules. We then propose GeoMix, a novel geometry-aware framework that preserves Set-SE(3) equivariance—an essential but challenging property for mixture systems. At the heart of GeoMix lies the Geometric Interaction Network (GIN), an equivariant module specifically designed for intermolecular geometric message passing. Comprehensive experiments demonstrate that GeoMix consistently outperforms diverse baselines (including MLPs, GNNs, and geometric GNNs) across both datasets, validating the importance of cross-molecular geometric interactions and equivariant message passing for accurate property prediction. This work not only establishes new benchmarks for electrolyte research but also provides a general geometric learning framework that advances modeling of mixture systems in energy materials, pharmaceutical development, and beyond.

Zhengrui Ma, Yang Feng, Chenze Shao, Fandong Meng, Jie Zhou, Min Zhang

We introduce \emph{SLED}, an alternative approach to speech language modeling by encoding speech waveforms into sequences of continuous latent representations and modeling them autoregressively using an energy distance objective. The energy distance offers an analytical measure of the distributional gap by contrasting simulated and target samples, enabling efficient training to capture the underlying continuous autoregressive distribution. By bypassing reliance on residual vector quantization, SLED avoids discretization errors and eliminates the need for the complicated hierarchical architectures common in existing speech language models. It simplifies the overall modeling pipeline while preserving the richness of speech information and maintaining inference efficiency. Empirical results demonstrate that SLED achieves strong performance in both zero-shot and streaming speech synthesis, showing its potential for broader applications in general-purpose speech language models. Demos and code are available at \url{https://github.com/ictnlp/SLED-TTS}.

Optimization · Large Scale, Parallel and Distributed

Yunqi Gao, Bing Hu, Boloursaz Mashhadi, A-Long Jin, Yanfeng Zhang, Pei Xiao, Rahim Tafazolli, Merouane DEBBAH

The parameter size of modern large language models (LLMs) can be scaled up to the trillion-level via the sparsely-activated Mixture-of-Experts (MoE) technique to avoid excessive increase of the computational costs. To further improve training efficiency, pipelining computation and communication has become a promising solution for distributed MoE training. However, existing work primarily focuses on scheduling tasks within the MoE layer, such as expert computing and all-to-all (A2A) communication, while neglecting other key operations including multi-head attention (MHA) computing, gating, and all-reduce communication. In this paper, we propose FlowMoE, a scalable framework for scheduling multi-type task pipelines. First, FlowMoE constructs a unified pipeline to consistently scheduling MHA computing, gating, expert computing, and A2A communication. Second, FlowMoE introduces a tensor chunk-based priority scheduling mechanism to overlap the all-reduce communication with all computing tasks. We implement FlowMoE as an adaptive and generic framework atop PyTorch. Extensive experiments with 675 typical MoE layers and four real-world MoE models across two GPU clusters demonstrate that our proposed FlowMoE framework outperforms state-of-the-art MoE training frameworks, reducing training time by14%-57%, energy consumption by 10%-39%, and memory usage by 7%-32%. FlowMoE’s code is anonymously available at https://anonymous.4open.science/r/FlowMoE.

Applications · Robotics

Korneel Van den Berghe, Stein Stroobants, Vijay Janapa Reddi, Guido de Croon

Neuromorphic computing systems are set to revolutionize energy-constrained robotics by achieving orders-of-magnitude efficiency gains, while enabling native temporal processing. Spiking Neural Networks (SNNs) represent a promising algorithmic approach for these systems, yet their application to complex control tasks faces two critical challenges: (1) the non-differentiable nature of spiking neurons necessitates surrogate gradients with unclear optimization properties, and (2) the stateful dynamics of SNNs require training on sequences, which in reinforcement learning (RL) is hindered by limited sequence lengths during early training, preventing the network from bridging its warm-up period. We address these challenges by systematically analyzing surrogate gradient slope settings, showing that shallower slopes increase gradient magnitude in deeper layers but reduce alignment with true gradients. In supervised learning, we find no clear preference for fixed or scheduled slopes. The effect is much more pronounced in RL settings, where shallower slopes or scheduled slopes lead to a $\times2.1$ improvement in both training and final deployed performance. Next, we propose a novel training approach that leverages a privileged guiding policy to bootstrap the learning process, while still exploiting online environment interactions with the spiking policy. Combining our method with an adaptive slope schedule for a real-world drone position control task, we achieve an average return of 400 points, substantially outperforming prior techniques, including Behavioral Cloning and TD3BC, which achieve at most –200 points under the same conditions. This work advances both the theoretical understanding of surrogate gradient learning in SNNs and practical training methodologies for neuromorphic controllers demonstrated in real-world robotic systems.

Huiyang Shao, Xin Xia, Yuxi Ren, XING WANG, Xuefeng Xiao

**Diffusion models** achieve remarkable generative performance but are hampered by slow, iterative inference. Model distillation seeks to train a fast student generator. **Variational Score Distillation (VSD)** offers a principled KL-divergence minimization framework for this task. This method cleverly avoids computing the teacher model's Jacobian, but its student gradient relies on the score of the student's own noisy marginal distribution, $\nabla\_{\mathbf{x}\_t} \log p\_{\phi,t}(\mathbf{x}\_t)$. VSD thus requires approximations, such as training an auxiliary network to estimate this score. These approximations can introduce biases, cause training instability, or lead to an incomplete match of the target distribution, potentially focusing on conditional means rather than broader distributional features. We introduce **VarFlow**, a method based on a **Score-Rule Variational Distillation (SRVD)** framework. VarFlow trains a one-step generator $g_{\phi}(\mathbf{z})$ by directly minimizing an energy distance (derived from the strictly proper energy score) between the student's induced noisy data distribution $p_{\phi,t}(\mathbf{x}_t)$ and the teacher's target noisy distribution $q_t(\mathbf{x}_t)$. This objective is estimated entirely using samples from these two distributions. Crucially, VarFlow bypasses the need to compute or approximate the intractable student score. By directly matching the full noisy marginal distributions, VarFlow aims for a more comprehensive and robust alignment between student and teacher, offering an efficient and theoretically grounded path to high-fidelity one-step generation.

Applications · Neuroscience, Cognitive Science

Shuai Wang, Malu Zhang, Jingya Wang, Dehao Zhang, Yimeng Shan, Jieyuan (Eric) Zhang, Yichen Xiao, Honglin Cao, Haonan Zhang, Zeyu Ma 等

Harnessing the event-driven characteristic, Spiking Neural Networks (SNNs) present a promising avenue toward energy-efficient Transformer architectures. However, existing Spiking Transformers still suffer significant performance gaps compared to their Artificial Neural Network counterparts. Through comprehensive analysis, we attribute this gap to these two factors. First, the binary nature of spike trains limits Spiking Self-attention (SSA)’s capacity to capture negative–negative and positive–negative membrane potential interactions on Querys and Keys. Second, SSA typically omits Softmax functions to avoid energy-intensive multiply-accumulate operations, thereby failing to maintain row-stochasticity constraints on attention scores. To address these issues, we propose a Bipolar Self-attention (BSA) paradigm, effectively modeling multi-polar membrane potential interactions with a fully spike-driven characteristic. Specifically, we demonstrate that ternary matrix multiplication provides a closer approximation to real-valued computation on both distribution and local correlation, enabling clear differentiation between homopolar and heteropolar interactions. Moreover, we propose a shift-based Softmax approximation named Shiftmax, which efficiently achieves low-entropy activation and partly maintains row-stochasticity without non-linear operation, enabling precise attention allocation. Extensive experiments show that BSA achieves substantial performance improvements across various tasks, including image classification, semantic segmentation, and event-based tracking. These results establish its potential as a fundamental building block for energy-efficient Spiking Transformers.

Applications

Shuguang Wang, Qian Zhou, Kui Wu, Dapeng Wu, Wei-Bin Lee, Jianping Wang

Safety validation, which assesses the safety of an autonomous system's motion planning decisions, is critical for the safe deployment of autonomous vehicles. Existing input validation techniques from other machine learning domains, such as image classification, face unique challenges in motion planning due to its contextual properties, including complex inputs and one-to-many mapping. Furthermore, current output validation methods in autonomous driving primarily focus on open-loop trajectory prediction, which is ill-suited for the closed-loop nature of motion planning. We introduce REDOUBT, the first systematic safety validation framework for autonomous vehicle motion planning that employs a duo mechanism, simultaneously inspecting input distributions and output uncertainty. REDOUBT identifies previously overlooked unsafe modes arising from the interplay of In-Distribution/Out-of-Distribution (OOD) scenarios and certain/uncertain planning decisions. We develop specialized solutions for both OOD detection via latent flow matching and decision uncertainty estimation via an energy-based approach. Our extensive experiments demonstrate that both modules outperform existing approaches, under both open-loop and closed-loop evaluation settings. Our codes are available at: https://github.com/sgNicola/Redoubt.

Applications · Chemistry and Drug Discovery

Seongsu Kim, Nayoung Kim, Dongwoo Kim, Sungsoo Ahn

Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn–Sham equations. Recently, deep learning methods are gaining attention as a way to bypass this step by directly predicting the Hamiltonian. However, they rely on deterministic regression and do not consider the highly structured nature of Hamiltonians. In this work, we propose QHFlow, a high-order equivariant flow matching framework that generates Hamiltonian matrices conditioned on molecular geometry. Flow matching models continuous-time trajectories between simple priors and complex targets, learning the structured distributions over Hamiltonians instead of direct regression. To further incorporate symmetry, we use a neural architecture that predicts SE(3)-equivariant vector fields, improving accuracy and generalization across diverse geometries. To further enhance physical fidelity, we additionally introduce a fine-tuning scheme to align predicted orbital energies with the target. QHFlow achieves state-of-the-art performance, reducing Hamiltonian error by 71% on MD17 and 53% on QH9. Moreover, we further show that QHFlow accelerates the DFT process without trading off the solution quality when initializing SCF iterations with the predicted Hamiltonian, significantly reducing the number of iterations and runtime.

Applications · Time Series

Qingyi Pan, Yicheng Li

Real-world time series analysis, such as healthcare, autonomous driving, and solar energy, faces unique challenges arising from the scarcity of labeled data, highlighting the need for effective semi-supervised learning methods. While the Virtual Adversarial Training (VAT) method has shown promising performance in leveraging unlabeled data for smoother predictive distributions, straightforward extensions of VAT often fall short on time series tasks as they neglect the temporal structure of the data in the adversarial perturbation. In this paper, we propose the framework of functional Virtual Adversarial Training (f-VAT) that can incorporate the functional structure of the data into perturbations. By theoretically establishing a duality between the perturbation norm and the functional model sensitivity, we propose to use an appropriate Sobolev ($H^{-s}$) norm to generate structured functional adversarial perturbations for semi-supervised time series classification. Our proposed f-VAT method outperforms recent methods and achieves superior performance in extensive semi-supervised time series classification tasks (e.g., up to $ \approx 9$ % performance improvement). We also provide additional visualization studies to offer further insights into the superiority of f-VAT.

Applications · Neuroscience, Cognitive Science

Wenjie Wei, Malu Zhang, Jieyuan (Eric) Zhang, Ammar Belatreche, Shuai Wang, Yimeng Shan, Hanwen Liu, Honglin Cao, Guoqing Wang, Yang Yang 等

Spiking Neural Networks (SNNs) offer an energy-efficient paradigm for machine intelligence, but their continued scaling poses challenges for resource-limited deployment. Despite recent advances in binary SNNs, the storage and computational demands remain substantial for large-scale networks. To further explore the compression and acceleration potential of SNNs, we propose Sub-bit Spiking Neural Networks (S$^2$NNs) that represent weights with less than one bit. Specifically, we first establish an S$^2$NN baseline by leveraging the clustering patterns of kernels in well-trained binary SNNs. This baseline is highly efficient but suffers from \textit{outlier-induced codeword selection bias} during training. To mitigate this issue, we propose an \textit{outlier-aware sub-bit weight quantization} (OS-Quant) method, which optimizes codeword selection by identifying and adaptively scaling outliers. Furthermore, we propose a \textit{membrane potential-based feature distillation} (MPFD) method, improving the performance of highly compressed S$^2$NN via more precise guidance from a teacher model. Extensive results on vision reveal that S$^2$NN outperforms existing quantized SNNs in both performance and efficiency, making it promising for edge computing applications.

Probabilistic Methods

Ibuki Maeda, Yao, Atsushi Nitanda

The Schrödinger bridge problem seeks the optimal stochastic process that connects two given probability distributions with minimal energy modification. While the Sinkhorn algorithm is widely used to solve the static optimal transport problem, a recent work (Pooladian and Niles-Weed, 2024) proposed the *Sinkhorn bridge*, which estimates Schrödinger bridges by plugging optimal transport into the time-dependent drifts of SDEs, with statistical guarantees in the one-sample estimation setting where the true source distribution is fully accessible. In this work, to further justify this method, we study the statistical performance of intermediate Sinkhorn iterations in the two-sample estimation setting, where only finite samples from both source and target distributions are available. Specifically, we establish a statistical bound on the squared total variation error of Sinkhorn bridge iterations: $\mathcal{O}(1/m+1/n + r^{2k})~(r \in (0,1))$, where $m$ and $n$ are the sample sizes from the source and target distributions, respectively, and $k$ is the number of Sinkhorn iterations. This result provides a theoretical guarantee for the finite-sample performance of the Schrödinger bridge estimator and offers practical guidance for selecting sample sizes and the number of Sinkhorn iterations. Notably, our theoretical results apply to several representative methods such as [SF]$^2$M, DSBM-IMF, BM2, and lightSB(-M) under specific settings, through the previously unnoticed connection between these estimators.

Min Wang, Hao Yang, Qing Cheng, Jincai Huang

GNNs have achieved remarkable performance across a range of tasks, but their reliability under distribution shifts remains a significant challenge. In particular, energy-based OOD detection methods—which compute energy scores from GNN logits—suffer from unstable performance due to a fundamental coupling between the norm and direction of node embeddings. Our analysis reveals that this coupling leads to systematic misclassification of high-norm OOD samples and hinders reliable ID–OOD separation. Interestingly, GNNs also exhibit a desirable inductive bias known as angular clustering, where embeddings of the same class align in direction. Motivated by these observations, we propose GeoEnergy (Geometric Logit Decoupling for Energy-Based OOD Detection), a plug-and-play framework that enforces hyperspherical logit geometry by normalizing class weights while preserving embedding norms. This decoupling yields more structured energy distributions, sharper intra-class alignment, and improved calibration. GeoEnergy can be integrated into existing energy-based GNNs without retraining or architectural modification. Extensive experiments demonstrate that GeoEnergy consistently improves OOD detection performance and confidence reliability across various benchmarks and distribution shifts.

Reinforcement Learning · Deep RL

Raj Ghugare, Benjamin Eysenbach

Modern reinforcement learning (RL) algorithms have found success by using powerful probabilistic models, such as transformers, energy-based models, and diffusion/flow-based models. To this end, RL researchers often choose to pay the price of accommodating these models into their algorithms -- diffusion models are expressive, but are computationally intensive due to their reliance on solving differential equations, while autoregressive transformer models are scalable but typically require learning discrete representations. Normalizing flows (NFs), by contrast, seem to provide an appealing alternative, as they enable likelihoods and sampling without solving differential equations or autoregressive architectures. However, their potential in RL has received limited attention, partly due to the prevailing belief that normalizing flows lack sufficient expressivity. We show that this is not the case. Building on recent work in NFs, we propose a single NF architecture which integrates seamlessly into RL algorithms, serving as a policy, Q-function, and occupancy measure. Our approach leads to much simpler algorithms, and achieves higher performance in imitation learning, offline, goal conditioned RL and unsupervised RL.

Applications · Time Series

Jialin Chen, Ziyu Zhao, Gaukhar Nurbek, Aosong Feng, Ali Maatouk, Leandros Tassiulas, Yifeng Gao, Rex Ying

The ubiquity of dynamic data in domains such as weather, healthcare, and energy underscores a growing need for effective interpretation and retrieval of time-series data. These data are inherently tied to domain-specific contexts, such as clinical notes or weather narratives, making cross-modal retrieval essential not only for downstream tasks but also for developing robust time-series foundation models by retrieval-augmented generation (RAG). Despite the increasing demand, time-series retrieval remains largely underexplored. Existing methods often lack semantic grounding, struggle to align heterogeneous modalities, and have limited capacity for handling multi-channel signals. To address this gap, we propose TRACE, a generic multimodal retriever that grounds time-series embeddings in aligned textual context. TRACE enables fine-grained channel-level alignment and employs hard negative mining to facilitate semantically meaningful retrieval. It supports flexible cross-modal retrieval modes, including Text-to-Timeseries and Timeseries-to-Text, effectively linking linguistic descriptions with complex temporal patterns. By retrieving semantically relevant pairs, TRACE enriches downstream models with informative context, leading to improved predictive accuracy and interpretability. Beyond a static retrieval engine, TRACE also serves as a powerful standalone encoder, with lightweight task-specific tuning that refines context-aware representations while maintaining strong cross-modal alignment. These representations achieve state-of-the-art performance on downstream forecasting and classification tasks. Extensive experiments across multiple domains highlight its dual utility, as both an effective encoder for downstream applications and a general-purpose retriever to enhance time-series models.

General Machine Learning · Representation Learning

Guanming Zhang, David Heeger, Stefano Martiniani

Contrastive self-supervised learning based on point-wise comparisons has been widely studied for vision tasks. In the visual cortex of the brain, neuronal responses to distinct stimulus classes are organized into geometric structures known as neural manifolds. Accurate classification of stimuli can be achieved by effectively separating these manifolds, akin to solving a packing problem. We introduce Contrastive Learning As Manifold Packing (CLAMP), a self-supervised framework that recasts representation learning as a manifold packing problem. CLAMP introduces a loss function inspired by the potential energy of short-range repulsive particle systems, such as those encountered in the physics of simple liquids and jammed packings. In this framework, each class consists of sub-manifolds embedding multiple augmented views of a single image. The sizes and positions of the sub-manifolds are dynamically optimized by following the gradient of a packing loss. This approach yields interpretable dynamics in the embedding space that parallel jamming physics, and introduces geometrically meaningful hyperparameters within the loss function. Under the standard linear evaluation protocol, which freezes the backbone and trains only a linear classifier, CLAMP achieves competitive performance with state-of-the-art self-supervised models. Furthermore, our analysis reveals that neural manifolds corresponding to different categories emerge naturally and are effectively separated in the learned representation space, highlighting the potential of CLAMP to bridge insights from physics, neural science, and machine learning.

Applications · Chemistry and Drug Discovery

HUANLEI GUO, Song LIU, Bingyi Jing

Molecular docking is a fundamental technique in structure-based drug discovery, playing a critical role in predicting the binding poses of protein-ligand complexes. While traditional docking methods are generally reliable, they are often computationally expensive. Recent deep learning (DL) approaches have substantially accelerated docking and improved prediction accuracy; however, they frequently generate conformations that lack physical plausibility due to insufficient integration of physical priors. To deal with these challenges, we propose ForceFM, a novel force-guided model that integrates a force-guided network into the generation process, steering ligand poses toward low-energy, physically realistic conformations. Force guidance also halves inference cost compared with the unguided approaches. Importantly, replacing the guiding potential with diverse energy functions-including Vina, Glide, Gnina, and Confscore-preserves or improves performance, underscoring the method's generality and robustness. These results highlight ForceFM's ability to set new standards in docking accuracy and physical consistency, surpassing the limitations of previous methods. Code is available at \url{https://github.com/Guhuary/ForceFM}.

Deep Learning · Generative Models and Autoencoders

Marcel Kollovieh, Nils Fleischmann, Filippo Guerranti, Bertrand Charpentier, Stephan Günnemann

In this work, we introduce TreeGen, a novel generative framework modeling distributions over hierarchies. We extend Bayesian Flow Networks (BFNs) to enable transitions between probabilistic and discrete hierarchies parametrized via categorical distributions. Our proposed scheduler provides smooth and consistent entropy decay across varying numbers of categories. We empirically evaluate TreeGen on the jet-clustering task in high-energy physics, demonstrating that it consistently generates valid trees that adhere to physical constraints and closely align with ground-truth log-likelihoods. Finally, by comparing TreeGen’s samples to the exact posterior distribution and performing likelihood maximization via rejection sampling, we demonstrate that TreeGen outperforms various baselines.

Deep Learning · Algorithms

Shakir Yousefi, Andreas Plesner, Till Aczel, Roger Wattenhofer

Modern neural networks exhibit state-of-the-art performance on many existing benchmarks, but their high computational requirements and energy usage cause researchers to explore more efficient solutions for real-world deployment. Differentiable logic gate networks (DLGNs) learns a large network of logic gates for efficient image classification. However, learning a network that can solve simple problems like CIFAR-10 or CIFAR-100 can take days to weeks to train. Even then, almost half of the neurons remains unused, causing a \emph{discretization gap}. This discretization gap hinders real-world deployment of DLGNs, as the performance drop between training and inference negatively impacts accuracy. We inject Gumbel noise with a straight-through estimator during training to significantly speed up training, improve neuron utilization, and decrease the discretization gap. We theoretically show that this results from implicit Hessian regularization, which improves the convergence properties of DLGNs. We train networks $4.5 \times$ faster in wall-clock time, reduce the discretization gap by 98\%, and reduce the number of unused gates by 100\%.

Probabilistic Methods · Monte Carlo and Sampling Methods

Jaemoo Choi, Yongxin Chen, Molei Tao, Guan-Horng Liu

Recently, there has been significant progress in learning-based diffusion samplers, which aim to sample from a given unnormalized density. Many of these approaches formulate the sampling task as a stochastic optimal control (SOC) problem using a canonical uninformative reference process, which limits their ability to efficiently guide trajectories toward the target distribution. In this work, we propose the **Non-Equilibrium Annealed Adjoint Sampler (NAAS)**, a novel SOC-based diffusion framework that employs annealed reference dynamics as a non-stationary base SDE. This annealing structure provides a natural progression toward the target distribution and generates informative reference trajectories, thereby enhancing the stability and efficiency of learning the control. Owing to our SOC formulation, our framework can incorporate a variety of SOC solvers, thereby offering high flexibility in algorithmic design. As one instantiation, we employ a lean adjoint system inspired by adjoint matching, enabling efficient and scalable training. We demonstrate the effectiveness of NAAS across a range of tasks, including sampling from classical energy landscapes and molecular Boltzmann distributions.

Yige Yuan, Teng Xiao, Li Yunfan, Bingbing Xu, Shuchang Tao, Yunqi Qiu, Huawei Shen, Xueqi Cheng

Aligning large language models with human feedback at inference time has received increasing attention due to its flexibility. Existing methods rely on generating multiple responses from the base policy for search using a reward model, which can be considered as searching in a discrete response space. However, these methods struggle to explore informative candidates when the base policy is weak or the candidate set is small, resulting in limited effectiveness. In this paper, to address this problem, we propose Simple Energy Adaptation ($\textbf{SEA}$), a simple yet effective algorithm for inference-time alignment. In contrast to expensive search over the discrete space, SEA directly adapts original responses from the base policy toward the optimal one via gradient-based sampling in continuous latent space. Specifically, SEA formulates inference as an iterative optimization procedure on an energy function over actions in the continuous space defined by the optimal policy, enabling simple and effective alignment. For instance, despite its simplicity, SEA outperforms the second-best baseline with a relative improvement of up to $ \textbf{77.51\%}$ on AdvBench and $\textbf{16.36\%}$ on MATH. Code is publicly available at [this link](https://github.com/yuanyige/sea).