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Low-energy molecular conformers generation (MCG) is a foundational yet challenging problem in drug discovery. Denoising-based methods include diffusion and flow-matching methods that learn mappings from a simple base distribution to the…

Machine Learning · Computer Science 2025-10-07 Xiangyang Xu , Hongyang Gao

We propose Flow-GRPO, the first method to integrate online policy gradient reinforcement learning (RL) into flow matching models. Our approach uses two key strategies: (1) an ODE-to-SDE conversion that transforms a deterministic Ordinary…

Computer Vision and Pattern Recognition · Computer Science 2025-10-28 Jie Liu , Gongye Liu , Jiajun Liang , Yangguang Li , Jiaheng Liu , Xintao Wang , Pengfei Wan , Di Zhang , Wanli Ouyang

Energy-Based Models (EBMs) assign unnormalized log-probability to data samples. This functionality has a variety of applications, such as sample synthesis, data denoising, sample restoration, outlier detection, Bayesian reasoning, and many…

Machine Learning · Statistics 2019-12-23 Zengyi Li , Yubei Chen , Friedrich T. Sommer

Gaussian Mixture Models (GMMs) range among the most frequently used models in machine learning. However, training large, general GMMs becomes computationally prohibitive for datasets that have many data points $N$ of high-dimensionality…

Machine Learning · Statistics 2025-12-12 Sebastian Salwig , Till Kahlke , Florian Hirschberger , Dennis Forster , Jörg Lücke

Flow matching has emerged as a powerful framework for generative modeling, with recent empirical successes highlighting the effectiveness of signal-space prediction ($x$-prediction). In this work, we investigate the transfer of this…

Machine Learning · Computer Science 2026-05-05 Jiadong Hong , Lei Liu , Xinyu Bian , Wenjie Wang , Zhaoyang Zhang

Motivated by distributed machine learning settings such as Federated Learning, we consider the problem of fitting a statistical model across a distributed collection of heterogeneous data sets whose similarity structure is encoded by a…

Statistics Theory · Mathematics 2021-11-30 Dominic Richards , Sahand N. Negahban , Patrick Rebeschini

Flow matching has emerged as a powerful framework for generative modeling, offering computational advantages over diffusion models by leveraging deterministic Ordinary Differential Equations (ODEs) instead of stochastic dynamics. While…

Machine Learning · Computer Science 2025-03-13 Chengyue Gong , Xiaoyu Li , Yingyu Liang , Jiangxuan Long , Zhenmei Shi , Zhao Song , Yu Tian

Implicit generative modeling (IGM) aims to produce samples of synthetic data matching the characteristics of a target data distribution. Recent work (e.g. score-matching networks, diffusion models) has approached the IGM problem from the…

Machine Learning · Computer Science 2026-05-21 Romann M. Weber

We present a concise, self-contained derivation of diffusion-based generative models. Starting from basic properties of Gaussian distributions (densities, quadratic expectations, re-parameterisation, products, and KL divergences), we…

Machine Learning · Computer Science 2025-11-18 Sepehr Maleki , Negar Pourmoazemi

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. Because evaluating the energy function is often costly, a…

Machine Learning · Computer Science 2026-05-06 Aaron Havens , Brian Karrer , Neta Shaul

We study the problem of training a flow-based generative model, parametrized by a two-layer autoencoder, to sample from a high-dimensional Gaussian mixture. We provide a sharp end-to-end analysis of the problem. First, we provide a tight…

Machine Learning · Statistics 2024-08-20 Hugo Cui , Florent Krzakala , Eric Vanden-Eijnden , Lenka Zdeborová

Generalized Linear Models (GLMs) are an increasingly popular framework for modeling neural spike trains. They have been linked to the theory of stochastic point processes and researchers have used this relation to assess goodness-of-fit…

Neurons and Cognition · Quantitative Biology 2010-11-19 Felipe Gerhard , Wulfram Gerstner

Diffusion models are powerful generative models that map noise to data using stochastic processes. However, for many applications such as image editing, the model input comes from a distribution that is not random noise. As such, diffusion…

Computer Vision and Pattern Recognition · Computer Science 2023-12-06 Linqi Zhou , Aaron Lou , Samar Khanna , Stefano Ermon

We propose a neural network-based approach that computes a stable and generalizing metric (LSiM) to compare data from a variety of numerical simulation sources. We focus on scalar time-dependent 2D data that commonly arises from motion and…

Machine Learning · Computer Science 2021-01-29 Georg Kohl , Kiwon Um , Nils Thuerey

Conditional flow matching (CFM) stands out as an efficient, simulation-free approach for training flow-based generative models, achieving remarkable performance for data generation. However, CFM is insufficient to ensure accuracy in…

Machine Learning · Computer Science 2026-02-03 Yuhao Huang , Taos Transue , Shih-Hsin Wang , William Feldman , Hong Zhang , Bao Wang

Graph neural networks (GNNs) have emerged as a powerful model to capture critical graph patterns. Instead of treating them as black boxes in an end-to-end fashion, attempts are arising to explain the model behavior. Existing works mainly…

Machine Learning · Computer Science 2024-02-22 Yi Nian , Yurui Chang , Wei Jin , Lu Lin

While diffusion models excel at generating high-quality images from text prompts, they struggle with visual consistency when generating image sequences. Existing methods generate each image independently, leading to disjointed narratives -…

Computer Vision and Pattern Recognition · Computer Science 2025-09-24 Guilherme Fernandes , Vasco Ramos , Regev Cohen , Idan Szpektor , João Magalhães

Line matching plays an essential role in structure from motion (SFM) and simultaneous localization and mapping (SLAM), especially in low-textured and repetitive scenes. In this paper, we present a new method of using a graph convolution…

Computer Vision and Pattern Recognition · Computer Science 2020-04-14 QuanMeng Ma , Guang Jiang , DianZhi Lai

Likelihood-based deep generative models have recently been shown to exhibit pathological behaviour under the manifold hypothesis as a consequence of using high-dimensional densities to model data with low-dimensional structure. In this…

This paper provides a reinterpretation of the Drifting Model~\cite{deng2026generative} through a semigroup-consistent long-short flow-map factorization. We show that a global transport process can be decomposed into a long-horizon flow map…

Machine Learning · Computer Science 2026-02-25 Zhiqi Li , Bo Zhu
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