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Applications · Computer Vision

Velibor Bojkovic, Xiaofeng Wu, Bin Gu

Spiking Neural Networks (SNNs) offer a more energy-efficient alternative to Artificial Neural Networks (ANNs) by mimicking biological neural principles, establishing them as a promising approach to mitigate the increasing energy demands of large-scale neural models. However, fully harnessing the capabilities of SNNs remains challenging due to their discrete signal processing and temporal dynamics. ANN-SNN conversion has emerged as a practical approach, enabling SNNs to achieve competitive performance on complex machine learning tasks. In this work, we identify a phenomenon in the ANN-SNN conversion framework, termed *temporal misalignment*, in which random spike rearrangement across SNN layers leads to performance improvements. Based on this observation, we introduce biologically plausible two-phase probabilistic (TPP) spiking neurons, further enhancing the conversion process. We demonstrate the advantages of our proposed method both theoretically and empirically through comprehensive experiments on CIFAR-10/100, CIFAR10-DVS, and ImageNet across a variety of architectures, achieving state-of-the-art results.

Applications · Chemistry, Physics, and Earth Sciences

Filippo Bigi, Marcel Langer, Michele Ceriotti

The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, have revolutionized the fields of computational chemistry and materials discovery.In this domain, rigorous enforcement of symmetry and conservation laws has traditionally been considered essential. For this reason, interatomic forces are usually computed as the derivatives of the potential energy, ensuring energy conservation. Several recent works have questioned this physically constrained approach, suggesting that directly predicting the forces yields a better trade-off between accuracy and computational efficiency -- and that energy conservation can be learned during training.This work investigates the applicability of such non-conservative models in microscopic simulations. We identify and demonstrate several fundamental issues, from ill-defined convergence of geometry optimization to instability in various types of molecular dynamics.Contrary to the case of rotational symmetry, energy conservation is hard to learn, monitor, and correct for.The best approach to exploit the acceleration afforded by direct force prediction might be to use it in tandem with a conservative model, reducing -- rather than eliminating -- the additional cost of backpropagation, but avoiding the pathological behavior associated with non-conservative forces.

Applications · Neuroscience, Cognitive Science

Zihan Huang, Wei Fang, Tong Bu, Peng Xue, Zecheng Hao, Wenxuan Liu, Yuanhong Tang, Zhaofei Yu, Tiejun Huang

Spiking Neural Networks (SNNs) exhibit significant potential due to their low energy consumption. Converting Artificial Neural Networks (ANNs) to SNNs is an efficient way to achieve high-performance SNNs. However, many conversion methods are based on rate coding, which requires numerous spikes and longer time-steps compared to directly trained SNNs, leading to increased energy consumption and latency. This article introduces differential coding for ANN-to-SNN conversion, a novel coding scheme that reduces spike counts and energy consumption by transmitting changes in rate information rather than rates directly, and explores its application across various layers. Additionally, the threshold iteration method is proposed to optimize thresholds based on activation distribution when converting Rectified Linear Units (ReLUs) to spiking neurons. Experimental results on various Convolutional Neural Networks (CNNs) and Transformers demonstrate that the proposed differential coding significantly improves accuracy while reducing energy consumption, particularly when combined with the threshold iteration method, achieving state-of-the-art performance. The source codes of the proposed method are available at https://github.com/h-z-h-cell/ANN-to-SNN-DCGS.

General Machine Learning · Unsupervised and Semi-supervised Learning

Josh Givens, Song Liu, Henry Reeve

Score matching is a vital tool for learning the distribution of data with applications across many areas including diffusion processes, energy based modelling, and graphical model estimation. Despite all these applications, little work explores its use when data is incomplete. We address this by adapting score matching (and its major extensions) to work with missing data in a flexible setting where data can be partially missing over any subset of the coordinates. We provide two separate score matching variations for general use, an importance weighting (IW) approach, and a variational approach. We provide finite sample bounds for our IW approach in finite domain settings and show it to have especially strong performance in small sample lower dimensional cases. Complementing this, we show our variational approach to be strongest in more complex high-dimensional settings which we demonstrate on graphical model estimation tasks on both real and simulated data.

Probabilistic Methods · Monte Carlo and Sampling Methods

Tiange Liu, Nikola Surjanovic, Miguel Biron-Lattes, Alexandre Bouchard-Côté, Trevor Campbell

Many common Markov chain Monte Carlo (MCMC) kernels can be formulated using a deterministic involutive proposal with a step size parameter. Selecting an appropriate step size is often a challenging task in practice; and for complex multiscale targets, there may not be one choice of step size that works well globally. In this work, we address this problem with a novel class of involutive MCMC methods---AutoStep MCMC---that selects an appropriate step size at each iteration adapted to the local geometry of the target distribution. Weprove that under mild conditions AutoStep MCMC is $\pi$-invariant, irreducible, and aperiodic, and obtain bounds on expected energy jump distance and cost per iteration. Empirical results examine the robustness and efficacy of our proposed step size selection procedure, and show that AutoStep MCMC is competitive with state-of-the-art methods in terms of effective sample size per unit cost on a range of challenging target distributions.

Applications · Chemistry, Physics, and Earth Sciences

Sanjeev Raja, Martin Šípka, Michael Psenka, Tobias Kreiman, Michal Pavelka, Aditi Krishnapriyan

Transition path sampling (TPS), which involves finding probable paths connecting two points on an energy landscape, remains a challenge due to the complexity of real-world atomistic systems. Current machine learning approaches rely on expensive training procedures and under-utilize growing quantities of atomistic data, limiting scalability and generalization. Generative models of atomistic conformational ensembles sample temporally independent states from energy landscapes, but their application to TPS remains mostly unexplored. In this work, we address TPS by interpreting candidate paths as trajectories sampled from stochastic dynamics induced by the learned score function of generative models, namely denoising diffusion and flow matching. Under these dynamics, finding high-likelihood transition paths becomes equivalent to minimizing the Onsager-Machlup (OM) action functional, enabling us to repurpose pre-trained generative models for TPS in a zero-shot fashion. We demonstrate our approach on a Müller-Brown potential and several fast-folding proteins, where we obtain diverse, physically realistic transition pathways, as well as tetrapeptides, where we demonstrate successful TPS on systems not seen by the generative model during training. Our method can be easily incorporated into new generative models, making it practically relevant as models continue to scale and improve.

Applications · Chemistry, Physics, and Earth Sciences

Xiang Fu, Brandon Wood, Luis Barroso-Luque, Daniel S. Levine, Meng Gao, Misko Dzamba, Larry Zitnick

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property prediction tasks. In this paper, we propose testing MLIPs on their practical ability to conserve energy during molecular dynamic simulations. If passed, improved correlations are found between test errors and their performance on physical property prediction tasks. We identify choices which may lead to models failing this test, and use these observations to improve upon highly-expressive models. The resulting model, eSEN, provides state-of-the-art results on a range of physical property prediction tasks, including materials stability prediction, thermal conductivity prediction, and phonon calculations.

Social Aspects · Privacy

Quan Nguyen, Minh Vu, Truc Nguyen, My T. Thai

Federated Learning (FL) enables collaborative learning among clients via a coordinating server while avoiding direct data sharing, offering a perceived solution to preserve privacy. However, recent studies on Membership Inference Attacks (MIAs) have challenged this notion, showing high success rates against unprotected training data. While local differential privacy (LDP) is widely regarded as a gold standard for privacy protection in data analysis, most studies on MIAs either neglect LDP or fail to provide theoretical guarantees for attack success against LDP-protected data. To address this gap, we derive theoretical lower bounds for the success rates of low-polynomial-time MIAs that exploit vulnerabilities in fully connected or self-attention layers, regardless of the LDP mechanism used. We establish that even when data are protected by LDP, privacy risks persist, depending on the privacy budget. Practical evaluations on models like ResNet and Vision Transformer confirm considerable privacy risks, revealing that the noise required to mitigate these attacks significantly degrades models' utility.

Deep Learning · Algorithms

Antoine Gonon, Léon Zheng, Pascal Carrivain, TUNG LE

Kronecker-sparse (KS) matrices—whose supports are Kronecker products of identity and all-ones blocks—underpin the structure of Butterfly and Monarch matrices and offer the promise of more efficient models. However, existing GPU kernels for KS matrix multiplication suffer from high data movement costs, with up to 50% of time spent on memory-bound tensor permutations. We propose a fused, output-stationary GPU kernel that eliminates these overheads, reducing global memory traffic threefold. Across 600 KS patterns, our kernel achieves in FP32 a median speedup of x1.4 and lowers energy consumption by 15%. A simple heuristic based on KS pattern parameters predicts when our method outperforms existing ones. We release all code at [github.com/PascalCarrivain/ksmm](https://github.com/PascalCarrivain/ksmm), including a PyTorch-compatible *KSLinear* layer, and demonstrate in FP32 end-to-end latency reductions of up to 22% in ViT-S/16 and 16% in GPT-2 medium.

General Machine Learning · Hardware and Software

Alessandro Pierro, Steven Abreu, Jonathan Timcheck, Philipp Stratmann, Andreas Wild, Sumit Shrestha

Linear recurrent neural networks enable powerful long-range sequence modeling with constant memory usage and time-per-token during inference. These architectures hold promise for streaming applications at the edge, but deployment in resource-constrained environments requires hardware-aware optimizations to minimize latency and energy consumption. Unstructured sparsity offers a compelling solution, enabling substantial reductions in compute and memory requirements--when accelerated by compatible hardware platforms. In this paper, we conduct a scaling study to investigate the Pareto front of performance and efficiency across inference compute budgets.We find that highly sparse linear RNNs *consistently* achieve better efficiency-performance trade-offs than dense baselines, with $2\times$ less compute and $36$\% less memory at iso-accuracy.Our models achieve state-of-the-art results on a real-time streaming task for audio denoising.By quantizing our sparse models to fixed-point arithmetic and deploying them on the Intel Loihi 2 neuromorphic chip for real-time processing, we translate model compression into tangible gains of $42\times$ lower latency and $149\times$ lower energy consumption compared to a dense model on an edge GPU.Our findings showcase the transformative potential of unstructured sparsity, paving the way for highly efficient recurrent neural networks in real-world, resource-constrained environments.

Applications · Neuroscience, Cognitive Science

Qi Xu, Jie Deng, Jiangrong Shen, Biwu Chen, Huajin Tang, Gang Pan

Event-based object detection has attracted increasing attention for its high temporal resolution, wide dynamic range, and asynchronous address-event representation. Leveraging these advantages, spiking neural networks (SNNs) have emerged as a promising approach, offering low energy consumption and rich spatiotemporal dynamics. To further enhance the performance of event-based object detection, this study proposes a novel hybrid spike vision Transformer (HsVT) model. The HsVT model integrates a spatial feature extraction module to capture local and global features, and a temporal feature extraction module to model time dependencies and long-term patterns in event sequences. This combination enables HsVT to capture spatiotemporal features, improving its capability in handling complex event-based object detection tasks. To support research in this area, we developed the Fall Detection dataset as a benchmark for event-based object detection tasks. The Fall DVS detection dataset protects facial privacy and reduces memory usage thanks to its event-based representation. Experimental results demonstrate that HsVT outperforms existing SNN methods and achieves competitive performance compared to ANN-based models, with fewer parameters and lower energy consumption.

Applications · Chemistry, Physics, and Earth Sciences

Vignesh Gopakumar, Ander Gray, Lorenzo Zanisi, Timothy Nunn, Daniel Giles, Matt Kusner, Stanislas Pamela, Marc Deisenroth

Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on solving partial differential equations (PDEs) using numerical methods, which are computationally expensive and often prohibitively slow for real-time applications or large-scale simulations. Neural PDEs have emerged as efficient alternatives to these costly numerical solvers, offering significant computational speed-ups. However, their lack of robust uncertainty quantification (UQ) limits deployment in critical applications. We introduce a model-agnostic, physics-informed conformal prediction (CP) framework that provides guaranteed uncertainty estimates without requiring labelled data. By utilising a physics-based approach, we can quantify and calibrate the model's inconsistencies with the physics rather than the uncertainty arising from the data. Our approach utilises convolutional layers as finite-difference stencils and leverages physics residual errors as nonconformity scores, enabling data-free UQ with marginal and joint coverage guarantees across prediction domains for a range of complex PDEs. We further validate the efficacy of our method on neural PDE models for plasma modelling and shot design in fusion reactors.

Applications · Everything Else

Ke Liu, Hao Chen, Chunhua Shen

Developing models for protein-ligand interactions holds substantial significance for drug discovery. Supervised methods often failed due to the lack of labeled data for predicting the protein-ligand binding energy, like antibodies. Therefore, unsupervised approaches are urged to make full use of the unlabeled data. To tackle the problem, we propose an efficient, unsupervised protein-ligand binding energy prediction model via the conservation of energy (CEBind), which follows the physical laws. Specifically, given a protein-ligand complex, we randomly sample forces for each atom in the ligand. Then these forces are applied rigidly to the ligand to perturb its position, following the law of rigid body dynamics. Finally, CEBind predicts the energy of both the unperturbed complex and the perturbed complex. The energy gap between two complexes equals the work of the outer forces, following the law of conservation of energy. Extensive experiments are conducted on the unsupervised protein-ligand binding energy prediction benchmarks, comparing them with previous works. Empirical results and theoretic analysis demonstrate that CEBind is more efficient and outperforms previous unsupervised models on benchmarks.

Deep Learning · Foundation Models

Weimin Wu, Teng-Yun Hsiao, Jerry Yao-Chieh Hu, Wenxin Zhang, Han Liu

We provide an exactly solvable example for interpreting In-Context Learning (ICL) with one-layer attention models as conditional retrieval of dense associative memory models.Our main contribution is to interpret ICL as memory reshaping in the modern Hopfield model from a conditional memory set (in-context examples).Specifically, we show that the in-context sequential examples induce an effective reshaping of the energy landscape of a Hopfield model.We integrate this in-context memory reshaping phenomenon into the existing Bayesian model averaging view of ICL [Zhang et al., AISTATS 2025] via the established equivalence between the modern Hopfield model and transformer attention.Under this unique perspective, we not only characterize how in-context examples shape predictions in the Gaussian linear regression case, but also recover the known $\epsilon$-stability generalization bound of the ICL for the one-layer attention model.We also give explanations for three key behaviors of ICL and validate them through experiments.

Applications · Chemistry, Physics, and Earth Sciences

Peter Eckmann, Dongxia Wu, Germano Heinzelmann, Michael Gilson, Rose Yu

Current generative models for drug discovery primarily use molecular docking as an oracle to guide the generation of active compounds. However, such models are often not useful in practice because even compounds with high docking scores do not consistently show real-world experimental activity. More accurate methods for activity prediction exist, such as molecular dynamics based binding free energy calculations, but they are too computationally expensive to use in a generative model. To address this challenge, we propose Multi-Fidelity Latent space Active Learning (MF-LAL), a generative modeling framework that integrates a set of oracles with varying cost-accuracy tradeoffs. Using active learning, we train a surrogate model for each oracle and use these surrogates to guide generation of compounds with high predicted activity. Unlike previous approaches that separately learn the surrogate model and generative model, MF-LAL combines the generative and multi-fidelity surrogate models into a single framework, allowing for more accurate activity prediction and higher quality samples. Our experiments on two disease-relevant proteins show that MF-LAL produces compounds with significantly better binding free energy scores than other single and multi-fidelity approaches (~50% improvement in mean binding free energy score). The code is available at https://github.com/Rose-STL-Lab/MF-LAL.

Deep Learning · Algorithms

Kaiwen Tang, Zhanglu Yan, Weng-Fai Wong

For reasons such as privacy, there are use cases for language models at the edge. This has given rise to small language models targeted for deployment in resource-constrained devices where energy efficiency is critical. Spiking neural networks (SNNs) offer a promising solution due to their energy efficiency, and there are already works on realizing transformer-based models on SNNs. However, key operations like softmax and layer normalization (LN) are difficult to implement on neuromorphic hardware, and many of these early works sidestepped them. To address these challenges, we introduce Sorbet, a transformer-based spiking language model that is more neuromorphic hardware-compatible. Sorbet incorporates a novel shifting-based softmax called PTsoftmax and a BitShifting-based PowerNorm (BSPN), both designed to replace the respective energy-intensive operations. By leveraging knowledge distillation and model quantization, Sorbet achieved a highly compressed binary weight model that maintains competitive performance while achieving $27.16\times$ energy savings compared to BERT. We validate Sorbet through extensive testing on the GLUE benchmark and a series of ablation studies, demonstrating its potential as an energy-efficient solution for language model inference. Our code is publicly available at [https://github.com/Kaiwen-Tang/Sorbet](https://github.com/Kaiwen-Tang/Sorbet)

Applications · Chemistry, Physics, and Earth Sciences

Makoto Takamoto, Viktor Zaverkin, Mathias Niepert

Machine learning is playing an increasingly important role in computational chemistry and materials science, complementing expensive ab initio and first-principles methods. However, machine-learned interatomic potentials (MLIPs) often struggle with generalization and robustness, leading to unphysical energy and force predictions in atomistic simulations. To address this, we propose a physics-informed, weakly supervised training framework for MLIPs. Our method introduces two novel loss functions: one based on Taylor expansions of the potential energy and another enforcing conservative force constraints. This approach enhances accuracy, particularly in low-data regimes, and reduces the reliance on large, expensive training datasets. Extensive experiments across benchmark datasets show up to 2× reductions in energy and force errors for multiple baseline models. Additionally, our method improves the stability of molecular dynamics simulations and facilitates effective fine-tuning of ML foundation models on sparse, high-accuracy ab initio data. An implementation of our method and scripts for executing experiments are available at \url{https://github.com/nec-research/PICPS-ML4Sci}.

Applications · Neuroscience, Cognitive Science

Kairong Yu, Tianqing Zhang, Qi Xu, Gang Pan, Hongwei Wang

Spiking Neural Networks (SNNs) are increasingly recognized for their biological plausibility and energy efficiency, positioning them as strong alternatives to Artificial Neural Networks (ANNs) in neuromorphic computing applications. SNNs inherently process temporal information by leveraging the precise timing of spikes, but balancing temporal feature utilization with low energy consumption remains a challenge. In this work, we introduce Temporal Shift module for Spiking Neural Networks (TS-SNN), which incorporates a novel Temporal Shift (TS) module to integrate past, present, and future spike features within a single timestep via a simple yet effective shift operation. A residual combination method prevents information loss by integrating shifted and original features. The TS module is lightweight, requiring only one additional learnable parameter, and can be seamlessly integrated into existing architectures with minimal additional computational cost. TS-SNN achieves state-of-the-art performance on benchmarks like CIFAR-10 (96.72\%), CIFAR-100 (80.28\%), and ImageNet (70.61\%) with fewer timesteps, while maintaining low energy consumption. This work marks a significant step forward in developing efficient and accurate SNN architectures.

Applications · Chemistry, Physics, and Earth Sciences

Ye Liu, Yuntian Chen

Automotive drag coefficient ($C_d$) is pivotal to energy efficiency, fuel consumption, and aerodynamic performance. However, costly computational fluid dynamics (CFD) simulations and wind tunnel tests struggle to meet the rapid-iteration demands of automotive design. We present DragSolver, a Transformer-based framework for rapid and accurate $C_d$ estimation from large-scale, diverse 3D vehicle models.DragSolver tackles four key real-world challenges: (1) multi-scale feature extraction to capture both global shape and fine local geometry; (2) heterogeneous scale normalization to handle meshes with varying sizes and densities;(3) surface-guided gating to suppress internal structures irrelevant to external aerodynamics;and (4) epistemic uncertainty estimation via Monte Carlo dropout for risk-aware design. Extensive evaluations on three industrial-scale datasets (DrivaerNet, DrivaerNet++, and DrivaerML) show that DragSolver outperforms existing approaches in accuracy and generalization, achieving an average reduction of relative $L_2$ error by 58.7% across real-world datasets. Crucially, DragSolver is the first to achieve reliable, real-time $C_d$ inference on production-level automotive geometries.

Applications · Chemistry, Physics, and Earth Sciences

Chen Wang, Siyu Hu, Guangming Tan, Weile Jia

Pre-trained interatomic potentials have become a new paradigm for atomistic materials simulations, enabling accurate and efficient predictions across diverse chemical systems. Despite their promise, fine-tuning is often required for complex tasks to achieve high accuracy. Traditional parameter-efficient fine-tuning approaches are effective in NLP and CV. However, when applied to SO(3) equivariant pre-trained interatomic potentials, these methods will inevitably break equivariance—a critical property for preserving physical symmetries. In this paper, we introduce ELoRA (Equivariant Low-Rank Adaptation), a novel fine-tuning method designed specifically for SO(3) equivariant Graph Neural Networks (GNNs), the backbones in multiple pre-trained interatomic potentials. ELoRA adopts a path-dependent decomposition for weights updating which offers two key advantages: (1) it preserves SO(3) equivariance throughout the fine-tuning process, ensuring physically consistent predictions, and (2) it leverages low-rank adaptations to significantly improve data efficiency. We prove that ELoRA maintains equivariance and demonstrate its effectiveness through comprehensive experiments. On the rMD17 organic dataset, ELoRA achieves a 25.5\% improvement in energy prediction accuracy and a 23.7\% improvement in force prediction accuracy compared to full-parameter fine-tuning. Similarly, across 10 inorganic datasets, ELoRA achieves average improvements of 12.3\% and 14.4\% in energy and force predictions, respectively. Code will be made publicly available at https://github.com/hyjwpk/ELoRA.