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Equivariant Diffusion for Molecule Generation in 3D

31 March 2022

Emiel Hoogeboom

Victor Garcia Satorras

Papers citing "Equivariant Diffusion for Molecule Generation in 3D"

50 / 404 papers shown

Title
Provable Maximum Entropy Manifold Exploration via Diffusion Models Riccardo De Santi Marin Vlastelica Ya-Ping Hsieh Zebang Shen Niao He Andreas Krause DiffM 20 1 0 18 Jun 2025
Sampling 3D Molecular Conformers with Diffusion Transformers J. Frank Winfried Ripken Gregor Lied K. Müller Oliver T. Unke Stefan Chmiela 10 0 0 18 Jun 2025
Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion Dong Xu Zhangfan Yang Ka-chun Wong Zexuan Zhu Jiangqiang Li Junkai Ji DiffM 28 0 0 17 Jun 2025
LapDDPM: A Conditional Graph Diffusion Model for scRNA-seq Generation with Spectral Adversarial Perturbations Lorenzo Bini Stéphane Marchand-Maillet DiffM 18 0 0 16 Jun 2025
FaceLiVT: Face Recognition using Linear Vision Transformer with Structural Reparameterization For Mobile Device Novendra Setyawan Chi-Chia Sun Mao-Hsiu Hsu W. Kuo Jun-Wei Hsieh 128 0 0 12 Jun 2025
A Deep Generative Model for the Simulation of Discrete Karst Networks Dany Lauzon Julien Straubhaar Philippe Renard 67 0 0 11 Jun 2025
Scalable Non-Equivariant 3D Molecule Generation via Rotational Alignment Yuhui Ding Thomas Hofmann DiffM BDL 68 0 0 11 Jun 2025
Graph Diffusion that can Insert and Delete Matteo Ninniri Marco Podda D. Bacciu DiffM 17 0 0 06 Jun 2025
RNE: a plug-and-play framework for diffusion density estimation and inference-time control Jiajun He Jose Miguel Hernandez-Lobato Yuanqi Du Francisco Vargas 92 0 0 06 Jun 2025
UniMate: A Unified Model for Mechanical Metamaterial Generation, Property Prediction, and Condition Confirmation Wangzhi Zhan Jianpeng Chen Dongqi Fu Dawei Zhou AI4CE 12 0 0 05 Jun 2025
Generalization in VAE and Diffusion Models: A Unified Information-Theoretic Analysis Qi Chen Jierui Zhu Florian Shkurti DiffM 62 1 0 01 Jun 2025
EquiReg: Equivariance Regularized Diffusion for Inverse Problems Bahareh Tolooshams Aditi Chandrashekar Rayhan Zirvi Abbas Mammadov Jiachen Yao Chuwei Wang Anima Anandkumar DiffM 61 0 0 29 May 2025
Is Noise Conditioning Necessary? A Unified Theory of Unconditional Graph Diffusion Models Jipeng Li Yanning Shen DiffM AI4CE 44 0 0 28 May 2025
Test-Time Alignment of Discrete Diffusion Models with Sequential Monte Carlo Chinmay Pani Zijing Ou Yingzhen Li DiffM 60 0 0 28 May 2025
Efficient Controllable Diffusion via Optimal Classifier Guidance Owen Oertell Shikun Sun Yiding Chen Jin Peng Zhou Zhiyong Wang Wen Sun 43 0 0 27 May 2025
On scalable and efficient training of diffusion samplers Minkyu Kim Kiyoung Seong Dongyeop Woo SungSoo Ahn Minsu Kim DiffM 143 0 0 26 May 2025
Graph Guided Diffusion: Unified Guidance for Conditional Graph Generation Victor M. Tenorio Nicolas Zilberstein Santiago Segarra A. Marques 73 0 0 26 May 2025
Tokenizing Electron Cloud in Protein-Ligand Interaction Learning H. Lin Odin Zhang Jia Xu Yunfan Liu Zheng Cheng Lirong Wu Yufei Huang Zhifeng Gao Stan Z. Li 51 0 0 25 May 2025
A Minimalist Method for Fine-tuning Text-to-Image Diffusion Models Yanting Miao William Loh Suraj Kothawade Pacal Poupart 35 0 0 23 May 2025
A collaborative constrained graph diffusion model for the generation of realistic synthetic molecules Manuel Ruiz-Botella Marta Sales-Pardo Roger Guimerà 29 0 0 22 May 2025
Scalable Autoregressive 3D Molecule Generation Austin H. Cheng Chong Sun Alán Aspuru-Guzik 95 1 0 20 May 2025
Towards Non-Euclidean Foundation Models: Advancing AI Beyond Euclidean Frameworks Menglin Yang Yifei Zhang Jialin Chen Melanie Weber Rex Ying 67 0 0 20 May 2025
Improving the Euclidean Diffusion Generation of Manifold Data by Mitigating Score Function Singularity Ziqiang Liu Wei Zhang Tiejun Li DiffM 71 0 0 15 May 2025
Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design Amira Alakhdar Barnabas Poczos Newell Washburn 67 0 0 15 May 2025
Path Gradients after Flow Matching Lorenz Vaitl Leon Klein 51 0 0 15 May 2025
Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic Frameworks Chenru Duan Aditya Nandy Sizhan Liu Yuanqi Du Liu He Yi Qu Haojun Jia Jin-Hu Dou AI4CE 91 0 0 13 May 2025
You Only Look One Step: Accelerating Backpropagation in Diffusion Sampling with Gradient Shortcuts Hongkun Dou Zeyu Li Xingyu Jiang Haoyang Li Lijun Yang Wen Yao Yue Deng DiffM 234 0 0 12 May 2025
Diffusion Model Quantization: A Review Qian Zeng Chenggong Hu Mingli Song Jie Song MQ 97 0 0 08 May 2025
MetamatBench: Integrating Heterogeneous Data, Computational Tools, and Visual Interface for Metamaterial Discovery Jianpeng Chen Wangzhi Zhan Haohui Wang Z. Jia Jingru Gan ... Lifu Huang Muhao Chen Ling Li Wei Wang Dawei Zhou 26 1 0 08 May 2025
GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule Generation Filipp Nikitin Ian Dunn D. Koes Olexandr Isayev 456 0 0 30 Apr 2025
Heterophily-informed Message Passing Haishan Wang Arno Solin Vikas Garg 128 0 0 28 Apr 2025
Clifford Group Equivariant Diffusion Models for 3D Molecular Generation Cong Liu Sharvaree P. Vadgama David Ruhe Erik Bekkers Patrick Forré DiffM 100 0 0 22 Apr 2025
ProtFlow: Fast Protein Sequence Design via Flow Matching on Compressed Protein Language Model Embeddings Zitai Kong Yiheng Zhu Yinlong Xu Hanjing Zhou Mingzhe Yin Jialu Wu Hongxia Xu Chang-Yu Hsieh Tingjun Hou Jian Wu 51 0 0 15 Apr 2025
Compositional Flows for 3D Molecule and Synthesis Pathway Co-design Tony Shen Seonghwan Seo Ross Irwin Kieran Didi Simon Olsson Woo Youn Kim Martin Ester 76 0 0 10 Apr 2025
DMol: A Schedule-Driven Diffusion Model for Highly Efficient and Versatile Molecule Generation Peizhi Niu Yu-Hsiang Wang Vishal Rana Chetan Rupakheti Abhishek Pandey O. Milenkovic 220 0 0 08 Apr 2025
DenseFormer: Learning Dense Depth Map from Sparse Depth and Image via Conditional Diffusion Model Ming Yuan Sichao Wang Chuang Zhang Lei He Qing Xu Jianqiang Wang DiffM MDE 74 0 0 31 Mar 2025
Scenario Dreamer: Vectorized Latent Diffusion for Generating Driving Simulation Environments Luke Rowe Roger Girgis Anthony Gosselin Liam Paull C. Pal Felix Heide DiffM VGen 91 4 0 28 Mar 2025
Universally applicable and tunable graph-based coarse-graining for Machine learning force fields Christoph Brunken Sebastien Boyer Mustafa Omar Martin Maarand Olivier Peltre Solal Attias Bakary Diallo Anastasia Markina Olaf Othersen Oliver E. Bent OOD AI4CE 103 1 0 24 Mar 2025
Uni-3DAR: Unified 3D Generation and Understanding via Autoregression on Compressed Spatial Tokens Shuqi Lu Haowei Lin Lin Yao Zhifeng Gao Xiaohong Ji Weinan E Linfeng Zhang Guolin Ke 103 0 0 20 Mar 2025
Learning Distributions of Complex Fluid Simulations with Diffusion Graph Networks Mario Lino Tobias Pfaff Nils Thuerey DiffM AI4CE 127 9 0 19 Mar 2025
Towards Unified and Lossless Latent Space for 3D Molecular Latent Diffusion Modeling Yanchen Luo Zhiyuan Liu Yi Zhao Changhao Nai Kenji Kawaguchi Tat-Seng Chua Xiang Wang Yang Zhang Xiang Wang MedIm 158 0 0 19 Mar 2025
Potential Score Matching: Debiasing Molecular Structure Sampling with Potential Energy Guidance Liya Guo Zun Wang Chang-Shu Liu Junlong Li Pipi Hu Yi Zhu DiffM 73 0 0 18 Mar 2025
Permutation Equivariant Neural Networks for Symmetric Tensors Edward Pearce-Crump 205 1 0 14 Mar 2025
Siamese Foundation Models for Crystal Structure Prediction Liming Wu Wenbing Huang Rui Jiao Jianxing Huang Liwei Liu ... Hao Sun Yang Liu F. Sun Yuxiang Ren J. Wen 89 1 0 13 Mar 2025
Efficient Distillation of Classifier-Free Guidance using Adapters Cristian Perez Jensen Seyedmorteza Sadat 96 1 0 10 Mar 2025
UniGenX: Unified Generation of Sequence and Structure with Autoregressive Diffusion Gongbo Zhang Yongbin Li Renqian Luo Pipi Hu Zeru Zhao ... Maik Riechert Li-ming Yuan Lei Chen Haiguang Liu Tao Qin DiffM 76 2 0 09 Mar 2025
THE-SEAN: A Heart Rate Variation-Inspired Temporally High-Order Event-Based Visual Odometry with Self-Supervised Spiking Event Accumulation Networks Chaoran Xiong Litao Wei Kehui Ma Zhen Sun Yan Xiang Zihan Nan Trieu-Kien Truong Ling Pei 100 8 0 07 Mar 2025
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials Chaitanya K. Joshi Xiang Fu Yi-Lun Liao Vahe Gharakhanyan Benjamin Kurt Miller Anuroop Sriram Zachary W. Ulissi DiffM 208 10 0 05 Mar 2025
Straight-Line Diffusion Model for Efficient 3D Molecular Generation Yuyan Ni Shikun Feng Haohan Chi Bowen Zheng Huan-ang Gao Wei-Ying Ma Zhi-Ming Ma Yanyan Lan DiffM 110 3 0 04 Mar 2025
Auto-encoding Molecules: Graph-Matching Capabilities Matter Magnus Cunow Gerrit Großmann GNN 66 0 0 01 Mar 2025