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Diffusion models have shown promise in learning to solve constraint optimization problems. However, they are mostly restricted to problems with binary variables and rely on graph neural networks, hindering their application to a broader…

Machine Learning · Computer Science 2026-05-26 Yudong W. Xu , Wenhao Li , Xiaoyu Wang , Scott Sanner , Elias B. Khalil

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials.…

Machine Learning · Computer Science 2024-06-05 Sherry Yang , KwangHwan Cho , Amil Merchant , Pieter Abbeel , Dale Schuurmans , Igor Mordatch , Ekin Dogus Cubuk

Diffusion models represent a class of generative models that produce data by denoising a sample corrupted by white noise. Despite the success of diffusion models in computer vision, audio synthesis, and point cloud generation, so far they…

Statistical Mechanics · Physics 2025-01-17 Kanta Masuki , Yuto Ashida

The dominant paradigm for machine learning on graphs uses Message Passing Graph Neural Networks (MP-GNNs), in which node representations are updated by aggregating information in their local neighborhood. Recently, there have been…

Machine Learning · Computer Science 2023-03-02 Daniel Glickman , Eran Yahav

High-quality material generation is key for virtual environment authoring and inverse rendering. We propose MaterialPicker, a multi-modal material generator leveraging a Diffusion Transformer (DiT) architecture, improving and simplifying…

Computer Vision and Pattern Recognition · Computer Science 2025-07-29 Xiaohe Ma , Valentin Deschaintre , Miloš Hašan , Fujun Luan , Kun Zhou , Hongzhi Wu , Yiwei Hu

Recent developments in large-scale pre-trained text-to-image diffusion models have significantly improved the generation of high-fidelity images, particularly with the emergence of diffusion transformer models (DiTs). Among diffusion…

Computer Vision and Pattern Recognition · Computer Science 2025-04-08 Xudong Lu , Aojun Zhou , Ziyi Lin , Qi Liu , Yuhui Xu , Renrui Zhang , Xue Yang , Junchi Yan , Peng Gao , Hongsheng Li

Inspired by the tremendous success of deep generative models on generating continuous data like image and audio, in the most recent year, few deep graph generative models have been proposed to generate discrete data such as graphs. They are…

Machine Learning · Computer Science 2018-06-25 Xiaojie Guo , Lingfei Wu , Liang Zhao

Diffusion transformers have demonstrated remarkable generation quality, albeit requiring longer training iterations and numerous inference steps. In each denoising step, diffusion transformers encode the noisy inputs to extract the…

Computer Vision and Pattern Recognition · Computer Science 2025-04-10 Shuai Wang , Zhi Tian , Weilin Huang , Limin Wang

This paper presents PolyDiffuse, a novel structured reconstruction algorithm that transforms visual sensor data into polygonal shapes with Diffusion Models (DM), an emerging machinery amid exploding generative AI, while formulating…

Computer Vision and Pattern Recognition · Computer Science 2023-12-27 Jiacheng Chen , Ruizhi Deng , Yasutaka Furukawa

Continuous graph neural models based on differential equations have expanded the architecture of graph neural networks (GNNs). Due to the connection between graph diffusion and message passing, diffusion-based models have been widely…

Machine Learning · Computer Science 2024-04-01 Kaiyuan Cui , Xinyan Wang , Zicheng Zhang , Weichen Zhao

Diffusion models have become a new generative paradigm for text generation. Considering the discrete categorical nature of text, in this paper, we propose GlyphDiffusion, a novel diffusion approach for text generation via text-guided image…

Computation and Language · Computer Science 2023-05-09 Junyi Li , Wayne Xin Zhao , Jian-Yun Nie , Ji-Rong Wen

Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

Machine Learning · Computer Science 2022-03-02 Yuanqi Du , Xiaojie Guo , Amarda Shehu , Liang Zhao

Diffusion models have shown impressive performance for image generation, often times outperforming other generative models. Since their introduction, researchers have extended the powerful noise-to-image denoising pipeline to discriminative…

Image and Video Processing · Electrical Eng. & Systems 2023-12-21 Fahim Ahmed Zaman , Mathews Jacob , Amanda Chang , Kan Liu , Milan Sonka , Xiaodong Wu

Motion transfer enables controllable video generation by transferring temporal dynamics from a reference video to synthesize a new video conditioned on a target caption. However, existing Diffusion Transformer (DiT)-based methods are…

Computer Vision and Pattern Recognition · Computer Science 2026-04-02 Samuel Teodoro , Yun Chen , Agus Gunawan , Soo Ye Kim , Jihyong Oh , Munchurl Kim

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Machine Learning · Statistics 2020-11-02 Marco Podda , Davide Bacciu , Alessio Micheli

Diffusion models have become a new SOTA generative modeling method in various fields, for which there are multiple survey works that provide an overall survey. With the number of articles on diffusion models increasing exponentially in the…

Machine Learning · Computer Science 2023-04-05 Mengchun Zhang , Maryam Qamar , Taegoo Kang , Yuna Jung , Chenshuang Zhang , Sung-Ho Bae , Chaoning Zhang

Inverse protein folding generates valid amino acid sequences that can fold into a desired protein structure, with recent deep-learning advances showing strong potential and competitive performance. However, challenges remain, such as…

Biomolecules · Quantitative Biology 2025-07-29 Peizhen Bai , Filip Miljković , Xianyuan Liu , Leonardo De Maria , Rebecca Croasdale-Wood , Owen Rackham , Haiping Lu

We explain how to use diffusion models to learn inverse renormalization group flows of statistical and quantum field theories. Diffusion models are a class of machine learning models which have been used to generate samples from complex…

High Energy Physics - Theory · Physics 2023-09-07 Jordan Cotler , Semon Rezchikov

The recent wave of large-scale text-to-image diffusion models has dramatically increased our text-based image generation abilities. These models can generate realistic images for a staggering variety of prompts and exhibit impressive…

Machine Learning · Computer Science 2023-09-14 Alexander C. Li , Mihir Prabhudesai , Shivam Duggal , Ellis Brown , Deepak Pathak

Conditional generative models of high-dimensional images have many applications, but supervision signals from conditions to images can be expensive to acquire. This paper describes Diffusion-Decoding models with Contrastive representations…

Machine Learning · Computer Science 2021-06-15 Abhishek Sinha , Jiaming Song , Chenlin Meng , Stefano Ermon