Torsional Diffusion for Molecular Conformer Generation

Torsional Diffusion for Molecular Conformer Generation

1 June 2022

Regina Barzilay

Papers citing "Torsional Diffusion for Molecular Conformer Generation"

19 / 169 papers shown

Title
Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design Ilia Igashov Hannes Stärk Clément Vignac Victor Garcia Satorras P. Frossard Max Welling Michael M. Bronstein B. Correia DiffM 32 84 0 11 Oct 2022
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design Keir Adams Connor W. Coley 34 25 0 06 Oct 2022
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 130 408 0 04 Oct 2022
Protein structure generation via folding diffusion Kevin E. Wu Kevin Kaichuang Yang Rianne van den Berg James Y. Zou Alex X. Lu Ava P. Amini DiffM 25 191 0 30 Sep 2022
A Graph Neural Network Approach to Automated Model Building in Cryo-EM Maps Kiarash Jamali D. Kimanius S. Scheres 3DV 11 27 0 30 Sep 2022
TabDDPM: Modelling Tabular Data with Diffusion Models Akim Kotelnikov Dmitry Baranchuk Ivan Rubachev Artem Babenko DiffM 58 239 0 30 Sep 2022
Equivariant Energy-Guided SDE for Inverse Molecular Design Fan Bao Min Zhao Zhongkai Hao Pei‐Yun Li Chongxuan Li Jun Zhu DiffM 179 63 0 30 Sep 2022
State-specific protein-ligand complex structure prediction with a multi-scale deep generative model Zhuoran Qiao Weili Nie Arash Vahdat Thomas F. Miller Anima Anandkumar DiffM 31 84 0 30 Sep 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 41 20 0 12 Sep 2022
A Survey on Generative Diffusion Model Hanqun Cao Cheng Tan Zhangyang Gao Yilun Xu Guangyong Chen Pheng-Ann Heng Stan Z. Li MedIm 37 206 0 06 Sep 2022
Diffusion-based Molecule Generation with Informative Prior Bridges Lemeng Wu Chengyue Gong Xingchao Liu Mao Ye Qiang Liu DiffM 20 108 0 02 Sep 2022
Diffusion Models: A Comprehensive Survey of Methods and Applications Ling Yang Zhilong Zhang Yingxia Shao Shenda Hong Runsheng Xu Yue Zhao Wentao Zhang Bin Cui Ming-Hsuan Yang DiffM MedIm 224 1,300 0 02 Sep 2022
Flow Annealed Importance Sampling Bootstrap Laurence Illing Midgley Vincent Stimper G. Simm Bernhard Schölkopf José Miguel Hernández-Lobato 22 77 0 03 Aug 2022
Thermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential Simon Axelrod E. Shakhnovich Rafael Gómez-Bombarelli 16 20 0 23 Jul 2022
Riemannian Diffusion Schrödinger Bridge James Thornton M. Hutchinson Emile Mathieu Valentin De Bortoli Yee Whye Teh Arnaud Doucet DiffM 22 7 0 07 Jul 2022
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang Yi Liu Yu-Ching Lin Hao Liu Shuiwang Ji GNN 31 87 0 17 Jun 2022
Protein Structure and Sequence Generation with Equivariant Denoising Diffusion Probabilistic Models N. Anand Tudor Achim DiffM 183 172 0 26 May 2022
Riemannian Score-Based Generative Modelling Valentin De Bortoli Emile Mathieu M. Hutchinson James Thornton Yee Whye Teh Arnaud Doucet DiffM 217 164 0 06 Feb 2022
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 190 1,232 0 08 Jan 2021