Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model

12 April 2023

Papers citing "Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model"

21 / 21 papers shown

Title
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 31 0 0 13 May 2025
Transferable Learning of Reaction Pathways from Geometric Priors Juno Nam Miguel Steiner Max Misterka Soojung Yang Avni P. Singhal Rafael Gómez-Bombarelli 32 0 0 21 Apr 2025
Rao-Blackwell Gradient Estimators for Equivariant Denoising Diffusion Vinh Tong Trung-Dung Hoang Anji Liu Guy Van den Broeck Mathias Niepert DiffM 82 0 0 14 Feb 2025
Diffusion Generative Modeling for Spatially Resolved Gene Expression Inference from Histology Images Sichen Zhu Yuchen Zhu Molei Tao Peng-Chao Qiu MedIm 39 1 0 28 Jan 2025
Generative modeling assisted simulation of measurement-altered quantum criticality Yuchen Zhu Molei Tao Yuebo Jin Xie Chen 71 1 0 02 Dec 2024
Generalized Flow Matching for Transition Dynamics Modeling Haibo Wang Yuxuan Qiu Yanze Wang Rob Brekelmans Yuanqi Du 34 1 0 19 Oct 2024
Exploring Selective Layer Fine-Tuning in Federated Learning Yuchang Sun Yuexiang Xie Bolin Ding Yaliang Li Jun Zhang FedML 38 2 0 28 Aug 2024
Estimating Reaction Barriers with Deep Reinforcement Learning Adittya Pal 31 0 0 17 Jul 2024
Evaluating the design space of diffusion-based generative models Yuqing Wang Ye He Molei Tao DiffM 36 5 0 18 Jun 2024
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions Chenru Duan Guan-Horng Liu Yuanqi Du Tianrong Chen Qiyuan Zhao Haojun Jia Carla P. Gomes Evangelos A. Theodorou Heather J. Kulik OT 45 3 0 20 Apr 2024
Quantum State Generation with Structure-Preserving Diffusion Model Yuchen Zhu Tianrong Chen Evangelos A. Theodorou Xie Chen Molei Tao DiffM 37 6 0 09 Apr 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 34 20 0 01 Mar 2024
Active learning of Boltzmann samplers and potential energies with quantum mechanical accuracy Ana Molina-Taborda Pilar Cossio O. Lopez-Acevedo Marylou Gabrié 30 4 0 29 Jan 2024
3DReact: Geometric deep learning for chemical reactions Puck van Gerwen K. Briling Charlotte Bunne Vignesh Ram Somnath Rubén Laplaza Andreas Krause C. Corminboeuf 3DV 39 6 0 13 Dec 2023
RetroBridge: Modeling Retrosynthesis with Markov Bridges Ilia Igashov Arne Schneuing Marwin H. S. Segler Michael M. Bronstein B. Correia 34 14 0 30 Aug 2023
Diffusion-based Generative AI for Exploring Transition States from 2D Molecular Graphs Seonghwan Kim Jeheon Woo Woo Youn Kim DiffM 39 25 0 20 Apr 2023
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lió Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 42 195 0 24 Oct 2022
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 139 410 0 04 Oct 2022
RePaint: Inpainting using Denoising Diffusion Probabilistic Models Andreas Lugmayr Martin Danelljan Andrés Romero F. I. F. Richard Yu Radu Timofte Luc Van Gool DiffM 233 1,355 0 24 Jan 2022
Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges M. Bronstein Joan Bruna Taco S. Cohen Petar Velivcković GNN 174 1,106 0 27 Apr 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 221 1,240 0 08 Jan 2021