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Protein dynamics play a crucial role in protein biological functions and properties, and their traditional study typically relies on time-consuming molecular dynamics (MD) simulations conducted in silico. Recent advances in generative…

Biomolecules · Quantitative Biology 2025-06-02 Jiarui Lu , Xiaoyin Chen , Stephen Zhewen Lu , Aurélie Lozano , Vijil Chenthamarakshan , Payel Das , Jian Tang

We propose in this paper, STANLEY, a STochastic gradient ANisotropic LangEvin dYnamics, for sampling high dimensional data. With the growing efficacy and potential of Energy-Based modeling, also known as non-normalized probabilistic…

Machine Learning · Statistics 2023-10-20 Belhal Karimi , Jianwen Xie , Ping Li

We study a new approach to learning energy-based models (EBMs) based on adversarial training (AT). We show that (binary) AT learns a special kind of energy function that models the support of the data distribution, and the learning process…

Machine Learning · Computer Science 2022-12-29 Xuwang Yin , Shiying Li , Gustavo K. Rohde

We focus on the problem of efficient sampling and learning of probability densities by incorporating symmetries in probabilistic models. We first introduce Equivariant Stein Variational Gradient Descent algorithm -- an equivariant sampling…

Machine Learning · Computer Science 2021-07-30 Priyank Jaini , Lars Holdijk , Max Welling

Boltzmann machines (BMs) are powerful energy-based generative models, but their heavy training cost has largely confined practical use to Restricted BMs (RBMs) trained with an efficient learning method called contrastive divergence. More…

Machine Learning · Computer Science 2025-12-03 Kentaro Kubo , Hayato Goto

Energy-based models (EBMs) offer a flexible framework for parameterizing probability distributions using neural networks. However, learning EBMs by exact maximum likelihood estimation (MLE) is generally intractable, due to the need to…

Machine Learning · Computer Science 2025-08-20 Michael E. Sander , Vincent Roulet , Tianlin Liu , Mathieu Blondel

Motivated by applications of quantum computers in Gibbs sampling from continuous real-valued functions, we ask whether such algorithms can provide practical advantages for machine learning models trained on classical data and seek measures…

Machine Learning · Computer Science 2025-02-20 Noah A. Crum , Leanto Sunny , Pooya Ronagh , Raymond Laflamme , Radhakrishnan Balu , George Siopsis

In this paper, we propose a novel numerical scheme to optimize the gradient flows for learning energy-based models (EBMs). From a perspective of physical simulation, we redefine the problem of approximating the gradient flow utilizing…

Computer Vision and Pattern Recognition · Computer Science 2023-05-01 Yang Wu , Pengxu Wei , Liang Lin

The exponential moving average (EMA) is a commonly used statistic for providing stable estimates of stochastic quantities in deep learning optimization. Recently, EMA has seen considerable use in generative models, where it is computed with…

Machine Learning · Computer Science 2023-10-24 Jonathan Patsenker , Henry Li , Yuval Kluger

With the advent of score-matching techniques for model training and Langevin dynamics for sample generation, energy-based models (EBMs) have gained renewed interest as generative models. Recent EBMs usually use neural networks to define…

Machine Learning · Computer Science 2025-05-05 Yukun Li , Li-Ping Liu

Latent space Energy-Based Models (EBMs), also known as energy-based priors, have drawn growing interests in the field of generative modeling due to its flexibility in the formulation and strong modeling power of the latent space. However,…

Machine Learning · Computer Science 2023-10-06 Peiyu Yu , Yaxuan Zhu , Sirui Xie , Xiaojian Ma , Ruiqi Gao , Song-Chun Zhu , Ying Nian Wu

Learning energy-based models (EBMs) is known to be difficult especially on discrete data where gradient-based learning strategies cannot be applied directly. Although ratio matching is a sound method to learn discrete EBMs, it suffers from…

Machine Learning · Computer Science 2023-02-28 Meng Liu , Haoran Liu , Shuiwang Ji

We introduce the Generalized Energy Based Model (GEBM) for generative modelling. These models combine two trained components: a base distribution (generally an implicit model), which can learn the support of data with low intrinsic…

Machine Learning · Statistics 2021-12-22 Michael Arbel , Liang Zhou , Arthur Gretton

Noise contrastive estimation (NCE) is a popular method for training energy-based models (EBM) with intractable normalisation terms. The key idea of NCE is to learn by comparing unnormalised log-likelihoods of the reference and noisy…

Sound · Computer Science 2025-05-21 Wanli Sun , Anton Ragni

Latent space Energy-Based Models (EBMs), also known as energy-based priors, have drawn growing interests in generative modeling. Fueled by its flexibility in the formulation and strong modeling power of the latent space, recent works built…

Machine Learning · Computer Science 2023-10-06 Peiyu Yu , Sirui Xie , Xiaojian Ma , Baoxiong Jia , Bo Pang , Ruiqi Gao , Yixin Zhu , Song-Chun Zhu , Ying Nian Wu

The Jarzynski equality (JE), which relates works of non-equilibrium trajectories to the free energy difference of the initial and final states of the non-equilibrium process, provides an efficient way to calculate free energies of systems…

Soft Condensed Matter · Physics 2016-04-20 Biao Wan , Cheng Yang , Yanting Wang , Xin Zhou

Energy-based models (EBMs) are a flexible class of deep generative models and are well-suited to capture complex dependencies in multimodal data. However, learning multimodal EBM by maximum likelihood requires Markov Chain Monte Carlo…

Machine Learning · Computer Science 2026-05-04 Jiali Cui , Zhiqiang Lao , Heather Yu

Global Autoregressive Models (GAMs) are a recent proposal [Parshakova et al., CoNLL 2019] for exploiting global properties of sequences for data-efficient learning of seq2seq models. In the first phase of training, an Energy-Based model…

Machine Learning · Computer Science 2019-12-19 Tetiana Parshakova , Jean-Marc Andreoli , Marc Dymetman

Energy-based models are a simple yet powerful class of probabilistic models, but their widespread adoption has been limited by the computational burden of training them. We propose a novel loss function called Energy Discrepancy (ED) which…

Machine Learning · Statistics 2023-11-28 Tobias Schröder , Zijing Ou , Jen Ning Lim , Yingzhen Li , Sebastian J. Vollmer , Andrew B. Duncan

Energy-Based Models (EBMs) offer a versatile framework for modeling complex data distributions. However, training and sampling from EBMs continue to pose significant challenges. The widely-used Denoising Score Matching (DSM) method for…

Machine Learning · Statistics 2024-03-20 Mingtian Zhang , Alex Hawkins-Hooker , Brooks Paige , David Barber