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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
Can Diffusion Model Achieve Better Performance in Text Generation? Bridging the Gap between Training and Inference! Zecheng Tang Pinzheng Wang Keyan Zhou Juntao Li Ziqiang Cao Hao Fei DiffM 71 12 0 08 May 2023
A Latent Diffusion Model for Protein Structure Generation Cong Fu Keqiang Yan Limei Wang Wing Yee Au Michael McThrow Tao Komikado Koji Maruhashi Kanji Uchino Xiaoning Qian Shuiwang Ji DiffM 81 32 0 06 May 2023
Geometric Latent Diffusion Models for 3D Molecule Generation Minkai Xu Alexander Powers R. Dror Stefano Ermon J. Leskovec DiffM AI4CE 160 151 0 02 May 2023
MUDiff: Unified Diffusion for Complete Molecule Generation Chenqing Hua Sitao Luan Minkai Xu Rex Ying Jie Fu Stefano Ermon Doina Precup DiffM 121 37 0 28 Apr 2023
Contrastive Energy Prediction for Exact Energy-Guided Diffusion Sampling in Offline Reinforcement Learning Cheng Lu Huayu Chen Jianfei Chen Hang Su Chongxuan Li Jun Zhu DiffM OffRL 143 75 0 25 Apr 2023
SILVR: Guided Diffusion for Molecule Generation Nicholas T. Runcie A. Mey 49 17 0 21 Apr 2023
Diffusion-based Generative AI for Exploring Transition States from 2D Molecular Graphs Seonghwan Kim Jeheon Woo Woo Youn Kim DiffM 79 28 0 20 Apr 2023
Towards Controllable Diffusion Models via Reward-Guided Exploration Heng Zhang Tingyang Xu 69 4 0 14 Apr 2023
Semi-Equivariant Conditional Normalizing Flows Eyal Rozenberg Daniel Freedman 62 0 0 13 Apr 2023
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model Chenru Duan Yuanqi Du Haojun Jia Heather J. Kulik DiffM 82 52 0 12 Apr 2023
An Equivariant Generative Framework for Molecular Graph-Structure Co-Design Zaixin Zhang Qi Liu Cheekong Lee Chang-Yu Hsieh Enhong Chen 88 18 0 12 Apr 2023
Modeling and design of heterogeneous hierarchical bioinspired spider web structures using generative deep learning and additive manufacturing Wei Lu Nicolas A. Lee Markus J. Buehler AI4CE 59 1 0 11 Apr 2023
A Comprehensive Survey on Deep Graph Representation Learning Wei Ju Zheng Fang Yiyang Gu Zequn Liu Qingqing Long ... Jingyang Yuan Yusheng Zhao Yifan Wang Xiao Luo Ming Zhang GNN AI4TS 181 162 0 11 Apr 2023
A Comprehensive Survey on Knowledge Distillation of Diffusion Models Weijian Luo DiffM MedIm 101 38 0 09 Apr 2023
DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models Mohamed Amine Ketata Cedrik Laue R. Mammadov Hannes Stärk Menghua Wu Gabriele Corso Ćeline Marquet Regina Barzilay Tommi Jaakkola 61 49 0 08 Apr 2023
A new perspective on building efficient and expressive 3D equivariant graph neural networks Weitao Du Yuanqi Du Limei Wang Dieqiao Feng Guifeng Wang Shuiwang Ji Carla P. Gomes Zhixin Ma AI4CE 92 41 0 07 Apr 2023
ChiroDiff: Modelling chirographic data with Diffusion Models Ayan Das Yongxin Yang Timothy M. Hospedales Tao Xiang Yi-Zhe Song DiffM 110 10 0 07 Apr 2023
GenPhys: From Physical Processes to Generative Models Ziming Liu Di Luo Yilun Xu Tommi Jaakkola M. Tegmark AI4CE 66 16 0 05 Apr 2023
Graph Representation Learning for Interactive Biomolecule Systems Xinye Xiong Bingxin Zhou Yu Guang Wang AI4CE GNN 201 0 0 05 Apr 2023
A Survey on Graph Diffusion Models: Generative AI in Science for Molecule, Protein and Material Mengchun Zhang Maryam Qamar Taegoo Kang Yuna Jung Chenshuang Zhang Sung-Ho Bae Chaoning Zhang DiffM MedIm 127 47 0 04 Apr 2023
One Small Step for Generative AI, One Giant Leap for AGI: A Complete Survey on ChatGPT in AIGC Era Chaoning Zhang Chenshuang Zhang Chenghao Li Yu Qiao Sheng Zheng ... Sung-Ho Bae Lik-Hang Lee Pan Hui In So Kweon Choong Seon Hong LM&MA AI4MH LRM ELM 106 137 0 04 Apr 2023
DiffTAD: Temporal Action Detection with Proposal Denoising Diffusion Sauradip Nag Xiatian Zhu Jiankang Deng Yi-Zhe Song Tao Xiang DiffM VGen 110 24 0 27 Mar 2023
EDGI: Equivariant Diffusion for Planning with Embodied Agents Johann Brehmer Joey Bose P. D. Haan Taco S. Cohen DiffM 97 36 0 22 Mar 2023
Inversion by Direct Iteration: An Alternative to Denoising Diffusion for Image Restoration M. Delbracio P. Milanfar DiffM 127 122 0 20 Mar 2023
Positional Diffusion: Ordering Unordered Sets with Diffusion Probabilistic Models Francesco Giuliari Gianluca Scarpellini Stuart James Yiming Wang Alessio Del Bue DiffM 59 5 0 20 Mar 2023
One Transformer Fits All Distributions in Multi-Modal Diffusion at Scale Fan Bao Shen Nie Kaiwen Xue Chongxuan Li Shiliang Pu Yaole Wang Gang Yue Yue Cao Hang Su Jun Zhu DiffM 268 163 0 12 Mar 2023
PC-JeDi: Diffusion for Particle Cloud Generation in High Energy Physics Matthew Leigh Debasish Sengupta Guillaume Quétant J. A. Raine K. Zoch T. Golling DiffM 86 46 0 09 Mar 2023
DiffusionDepth: Diffusion Denoising Approach for Monocular Depth Estimation Yiqun Duan Xianda Guo Zhengbiao Zhu DiffM MDE 114 72 0 09 Mar 2023
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction Jiaqi Guan Wesley Wei Qian Xingang Peng Yufeng Su Jian-wei Peng Jianzhu Ma DiffM 101 179 0 06 Mar 2023
Continuous-Time Functional Diffusion Processes Giulio Franzese Dario Rossi Simone Rossi Markus Heinonen Maurizio Filippone Pietro Michiardi 114 27 0 01 Mar 2023
Diffusion Probabilistic Fields Peiye Zhuang Samira Abnar Jiatao Gu Alex Schwing Joshua M. Susskind Miguel Angel Bautista DiffM 66 24 0 01 Mar 2023
GraphVF: Controllable Protein-Specific 3D Molecule Generation with Variational Flow Fangce Sun Zhihao Zhan Hongyu Guo Ming Zhang Jian Tang 73 6 0 23 Feb 2023
Aligned Diffusion Schrödinger Bridges Vignesh Ram Somnath Matteo Pariset Ya-Ping Hsieh María Rodríguez Martínez Andreas Krause Charlotte Bunne DiffM 228 39 0 22 Feb 2023
Diffusion Models and Semi-Supervised Learners Benefit Mutually with Few Labels Zebin You Yong Zhong Fan Bao Jiacheng Sun Chongxuan Li Jun Zhu DiffM VLM 283 42 0 21 Feb 2023
Diffusion Probabilistic Models for Structured Node Classification Hyosoon Jang Seonghyun Park Sangwoo Mo SungSoo Ahn DiffM 77 3 0 21 Feb 2023
DINOISER: Diffused Conditional Sequence Learning by Manipulating Noises Jiasheng Ye Zaixiang Zheng Yu Bao Lihua Qian Mingxuan Wang DiffM 139 49 0 20 Feb 2023
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation Clément Vignac Nagham Osman Laura Toni P. Frossard DiffM 107 63 0 17 Feb 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability Zhiqiang Zhong A. Barkova Davide Mottin 85 8 0 16 Feb 2023
DIFUSCO: Graph-based Diffusion Solvers for Combinatorial Optimization Zhiqing Sun Yiming Yang DiffM 98 133 0 16 Feb 2023
PrefixMol: Target- and Chemistry-aware Molecule Design via Prefix Embedding Zhangyang Gao Yuqi Hu Cheng Tan Stan Z. Li 121 13 0 14 Feb 2023
Geometric Clifford Algebra Networks David Ruhe Jayesh K. Gupta Steven De Keninck Max Welling Johannes Brandstetter AI4CE 139 37 0 13 Feb 2023
3D Molecular Generation via Virtual Dynamics Shuqi Lu Lin Yao X. Chen Hang Zheng Di He Guolin Ke DiffM 61 7 0 12 Feb 2023
A Reparameterized Discrete Diffusion Model for Text Generation Lin Zheng Jianbo Yuan Lei Yu Lingpeng Kong DiffM 148 69 0 11 Feb 2023
Lorentz Equivariant Model for Knowledge-Enhanced Hyperbolic Collaborative Filtering Bosong Huang Weihao Yu Ruzhong Xie Jing Xiao Jin Huang 78 0 0 09 Feb 2023
Geometry-Complete Diffusion for 3D Molecule Generation and Optimization Alex Morehead Jianlin Cheng DiffM 77 29 0 08 Feb 2023
How to Trust Your Diffusion Model: A Convex Optimization Approach to Conformal Risk Control Jacopo Teneggi Matthew Tivnan J. W. Stayman Jeremias Sulam DiffM 125 30 0 07 Feb 2023
Graph Generation with Diffusion Mixture Jaehyeong Jo Dongki Kim Sung Ju Hwang DiffM 106 23 0 07 Feb 2023
Generative Diffusion Models on Graphs: Methods and Applications Junfeng Fang Wenqi Fan Yunqing Liu Jiatong Li Hang Li Hui Liu Jiliang Tang Qing Li MedIm DiffM 133 66 0 06 Feb 2023
A Lipschitz Bandits Approach for Continuous Hyperparameter Optimization Yasong Feng Weijian Luo Yimin Huang Tianyu Wang 54 8 0 03 Feb 2023
Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics Marloes Arts Victor Garcia Satorras Chin-Wei Huang Daniel Zuegner Marco Federici C. Clementi Frank Noé Robert Pinsler Rianne van den Berg DiffM 111 92 0 01 Feb 2023