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The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Biomolecules · Quantitative Biology 2025-01-09 Bobin Yang , Jie Deng , Zhenghan Chen , Ruoxue Wu

Diffusion models recently developed for generative AI tasks can produce high-quality samples while still maintaining diversity among samples to promote mode coverage, providing a promising path for learning stochastic closure models.…

Machine Learning · Computer Science 2026-02-20 Xinghao Dong , Huchen Yang , Jin-long Wu

Inspired by random walk on graphs, diffusion map (DM) is a class of unsupervised machine learning that offers automatic identification of low-dimensional data structure hidden in a high-dimensional dataset. In recent years, among its many…

Quantum Physics · Physics 2021-11-24 Apimuk Sornsaeng , Ninnat Dangniam , Pantita Palittapongarnpim , Thiparat Chotibut

Denoising diffusion models are a popular class of generative models providing state-of-the-art results in many domains. One adds gradually noise to data using a diffusion to transform the data distribution into a Gaussian distribution.…

Machine Learning · Computer Science 2023-08-21 Francisco Vargas , Will Grathwohl , Arnaud Doucet

Diffusion models have gained significant popularity in image generation tasks. However, generating high-quality content remains notably slow because it requires running model inference over many time steps. To accelerate these models, we…

Computer Vision and Pattern Recognition · Computer Science 2025-01-28 Zichen Fan , Steve Dai , Rangharajan Venkatesan , Dennis Sylvester , Brucek Khailany

In quantum many-body systems, measurements can induce qualitative new features, but their simulation is hindered by the exponential complexity involved in sampling the measurement results. We propose to use machine learning to assist the…

Quantum Physics · Physics 2024-12-03 Yuchen Zhu , Molei Tao , Yuebo Jin , Xie Chen

Dynamical downscaling is crucial for deriving high-resolution meteorological fields from coarse-scale simulations, enabling detailed analysis for critical applications such as weather forecasting and renewable energy modeling. Generative…

Machine Learning · Computer Science 2025-10-16 Alessandro Brusaferri , Andrea Ballarino

Deep Generative Models (DGMs), including Energy-Based Models (EBMs) and Score-based Generative Models (SGMs), have advanced high-fidelity data generation and complex continuous distribution approximation. However, their application in…

Machine Learning · Computer Science 2024-10-03 Yangming Li , Chieh-Hsin Lai , Carola-Bibiane Schönlieb , Yuki Mitsufuji , Stefano Ermon

Diffusion models (DMs) are a powerful generative framework that have attracted significant attention in recent years. However, the high computational cost of training DMs limits their practical applications. In this paper, we start with a…

Machine Learning · Computer Science 2024-04-12 Tianshuo Xu , Peng Mi , Ruilin Wang , Yingcong Chen

Diffusion-based generative models (DBGMs) perturb data to a target noise distribution and reverse this process to generate samples. The choice of noising process, or inference diffusion process, affects both likelihoods and sample quality.…

Machine Learning · Computer Science 2023-03-06 Raghav Singhal , Mark Goldstein , Rajesh Ranganath

Score-based generative modelling (SGM) has proven to be a very effective method for modelling densities on finite-dimensional spaces. In this work we propose to extend this methodology to learn generative models over functional spaces. To…

Diffusion-based generative models have achieved remarkable performance across various domains, yet their practical deployment is often limited by high sampling costs. While prior work focuses on training objectives or individual solvers,…

Machine Learning · Computer Science 2026-02-16 Sangwoo Jo , Sungjoon Choi

Diffusion models generate samples by denoising along the score of a perturbed target distribution. In practice, one trains a neural diffusion model, which is computationally expensive. Recent work suggests that score matching implicitly…

Machine Learning · Statistics 2026-05-15 Zhenyu Yao , Daniel Paulin

We explore the connections between the theories of stochastic analysis and discrete quantum mechanical systems. Naturally these connections include the Feynman-Kac formula, and the Cameron-Martin-Girsanov theorem. More precisely, the notion…

Mathematical Physics · Physics 2019-06-11 Anastasia Doikou , Simon J. A. Malham , Anke Wiese

Deep generative models are universal tools for learning data distributions on high dimensional data spaces via a mapping to lower dimensional latent spaces. We provide a study of latent space geometries and extend and build upon previous…

Machine Learning · Computer Science 2019-02-07 Max F. Frenzel , Bogdan Teleaga , Asahi Ushio

Diffusion models (DMs) are generative models that learn to synthesize images from Gaussian noise. DMs can be trained to do a variety of tasks such as image generation and image super-resolution. Researchers have made significant…

Computer Vision and Pattern Recognition · Computer Science 2025-03-04 Yung Jer Wong , Teck Khim Ng

Probabilistic generative models based on measure transport, such as diffusion and flow-based models, are often formulated in the language of Markovian stochastic dynamics, where the choice of the underlying process impacts both algorithmic…

Machine Learning · Computer Science 2026-04-06 Yinuo Ren , Grant M. Rotskoff , Lexing Ying

Diffusion models have emerged as an expressive family of generative models rivaling GANs in sample quality and autoregressive models in likelihood scores. Standard diffusion models typically require hundreds of forward passes through the…

Machine Learning · Computer Science 2022-02-14 Daniel Watson , William Chan , Jonathan Ho , Mohammad Norouzi

Score-based generative models and diffusion probabilistic models have been successful at generating high-quality samples in continuous domains such as images and audio. However, due to their Langevin-inspired sampling mechanisms, their…

Sound · Computer Science 2021-11-29 Gautam Mittal , Jesse Engel , Curtis Hawthorne , Ian Simon

Diffusion models have achieved huge empirical success in data generation tasks. Recently, some efforts have been made to adapt the framework of diffusion models to discrete state space, providing a more natural approach for modeling…

Machine Learning · Statistics 2024-02-15 Hongrui Chen , Lexing Ying