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In this paper, we introduce a denoising diffusion algorithm to discover microstructures with nonlinear fine-tuned properties. Denoising diffusion probabilistic models are generative models that use diffusion-based dynamics to gradually…

机器学习 · 计算机科学 2023-06-14 Nikolaos N. Vlassis , WaiChing Sun

We propose GRAM-DIFF, a Gram-matrix-guided diffusion framework for semi-blind multiple input multiple output (MIMO) channel estimation. Recent diffusion-based estimators leverage learned generative priors to improve pilot-based channel…

信息论 · 计算机科学 2026-02-18 Xinyuan Wang , Krishna Narayanan

We introduce an order-invariant reinforcement learning framework for black-box combinatorial optimization. Classical estimation-of-distribution algorithms (EDAs) often rely on learning explicit variable dependency graphs, which can be…

机器学习 · 计算机科学 2026-01-30 Olivier Goudet , Quentin Suire , Adrien Goëffon , Frédéric Saubion , Sylvain Lamprier

We derive an unbiased estimator for expectations over discrete random variables based on sampling without replacement, which reduces variance as it avoids duplicate samples. We show that our estimator can be derived as the…

机器学习 · 计算机科学 2020-02-17 Wouter Kool , Herke van Hoof , Max Welling

Graph diffusion models, dominant in graph generative modeling, remain underexplored for graph-to-graph translation tasks like chemical reaction prediction. We demonstrate that standard permutation equivariant denoisers face fundamental…

机器学习 · 计算机科学 2025-06-10 Najwa Laabid , Severi Rissanen , Markus Heinonen , Arno Solin , Vikas Garg

Recent methods for molecular generation face a trade-off: they either enforce strict equivariance with costly architectures or relax it to gain scalability and flexibility. We propose a frame-based diffusion paradigm that achieves…

机器学习 · 计算机科学 2025-10-07 Mohan Guo , Cong Liu , Patrick Forré

Denoising is intuitively related to projection. Indeed, under the manifold hypothesis, adding random noise is approximately equivalent to orthogonal perturbation. Hence, learning to denoise is approximately learning to project. In this…

机器学习 · 计算机科学 2024-06-04 Frank Permenter , Chenyang Yuan

We propose Neural Gradient Learning (NGL), a deep learning approach to learn gradient vectors with consistent orientation from 3D point clouds for normal estimation. It has excellent gradient approximation properties for the underlying…

计算机视觉与模式识别 · 计算机科学 2023-09-19 Qing Li , Huifang Feng , Kanle Shi , Yi Fang , Yu-Shen Liu , Zhizhong Han

Distribution matching (DM) is a versatile domain-invariant representation learning technique that has been applied to tasks such as fair classification, domain adaptation, and domain translation. Non-parametric DM methods struggle with…

机器学习 · 计算机科学 2025-06-18 Ziyu Gong , Jim Lim , David I. Inouye

Diffusion models have demonstrated empirical successes in various applications and can be adapted to task-specific needs via guidance. This paper studies a form of gradient guidance for adapting a pre-trained diffusion model towards…

机器学习 · 统计学 2024-10-17 Yingqing Guo , Hui Yuan , Yukang Yang , Minshuo Chen , Mengdi Wang

Gradients of neural networks encode valuable information for optimization, editing, and analysis of models. Therefore, practitioners often treat gradients as inputs to task-specific algorithms, e.g. for pruning or optimization. Recent works…

机器学习 · 计算机科学 2025-10-14 Yoav Gelberg , Yam Eitan , Aviv Navon , Aviv Shamsian , Theo , Putterman , Michael Bronstein , Haggai Maron

Diffusion and flow-based generative models have achieved remarkable success in domains such as image synthesis, video generation, and natural language modeling. In this work, we extend these advances to weight space learning by leveraging…

机器学习 · 计算机科学 2025-10-17 Daniel Saragih , Deyu Cao , Tejas Balaji

We present a rotation-equivariant unsupervised learning framework for the sparse deconvolution of non-negative scalar fields defined on the unit sphere. Spherical signals with multiple peaks naturally arise in Diffusion MRI (dMRI), where…

图像与视频处理 · 电气工程与系统科学 2021-02-19 Axel Elaldi , Neel Dey , Heejong Kim , Guido Gerig

Algorithms for learning distributions over weight-vectors, such as AROW were recently shown empirically to achieve state-of-the-art performance at various problems, with strong theoretical guaranties. Extending these algorithms to matrix…

机器学习 · 计算机科学 2012-06-22 Koby Crammer , Gal Chechik

Deep generative diffusion models are a promising avenue for 3D de novo molecular design in materials science and drug discovery. However, their utility is still limited by suboptimal performance on large molecular structures and limited…

机器学习 · 计算机科学 2023-11-27 Tuan Le , Julian Cremer , Frank Noé , Djork-Arné Clevert , Kristof Schütt

Diffusion models (DMs) have revolutionized generative learning. They utilize a diffusion process to encode data into a simple Gaussian distribution. However, encoding a complex, potentially multimodal data distribution into a single…

机器学习 · 计算机科学 2024-07-04 Yilun Xu , Gabriele Corso , Tommi Jaakkola , Arash Vahdat , Karsten Kreis

The probabilistic diffusion model has become highly effective across various domains. Typically, sampling from a diffusion model involves using a denoising distribution characterized by a Gaussian with a learned mean and either fixed or…

机器学习 · 计算机科学 2025-02-20 Zijing Ou , Mingtian Zhang , Andi Zhang , Tim Z. Xiao , Yingzhen Li , David Barber

Diffusion Models (DMs) have achieved state-of-the-art generative performance across multiple modalities, yet their sampling process remains prohibitively slow due to the need for hundreds of function evaluations. Recent progress in…

计算机视觉与模式识别 · 计算机科学 2026-03-13 Tong Zhao , Mingkun Lei , Liangyu Yuan , Yanming Yang , Chenxi Song , Yang Wang , Beier Zhu , Chi Zhang

Diffusion models represent the state-of-the-art for solving inverse problems such as image restoration tasks. Diffusion-based inverse solvers incorporate a likelihood term to guide prior sampling, generating data consistent with the…

Gradient estimation in models with discrete latent variables is a challenging problem, because the simplest unbiased estimators tend to have high variance. To counteract this, modern estimators either introduce bias, rely on multiple…

机器学习 · 统计学 2020-10-13 Max B. Paulus , Chris J. Maddison , Andreas Krause