GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles

8 June 2021

Papers citing "GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles"

29 / 79 papers shown

Title
PrefixMol: Target- and Chemistry-aware Molecule Design via Prefix Embedding Zhangyang Gao Yuqi Hu Cheng Tan Stan Z. Li 26 13 0 14 Feb 2023
Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation? G. Zhou Zhifeng Gao Zhewei Wei Hang Zheng Guolin Ke OOD AI4CE BDL 25 15 0 14 Feb 2023
Generative Diffusion Models on Graphs: Methods and Applications C. Liu Wenqi Fan Yunqing Liu Jiatong Li Hang Li Hui Liu Jiliang Tang Qing Li MedIm DiffM 32 58 0 06 Feb 2023
DiffSDS: A language diffusion model for protein backbone inpainting under geometric conditions and constraints Zhangyang Gao Cheng Tan Stan Z. Li DiffM 21 19 0 22 Jan 2023
The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret Kin Long Kelvin Lee Carmelo Gonzales Marcel Nassar Matthew Spellings 36 19 0 31 Oct 2022
Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids Yang Zhong Hongyu Yu Mao Su X. Gong H. Xiang 26 36 0 28 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
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 45 20 0 12 Sep 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 39 370 0 05 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 24 20 0 23 Jul 2022
TREE-G: Decision Trees Contesting Graph Neural Networks Maya Bechler-Speicher Amir Globerson Ran Gilad-Bachrach 25 3 0 06 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 38 89 0 17 Jun 2022
Long Range Graph Benchmark Vijay Prakash Dwivedi Ladislav Rampášek Mikhail Galkin Alipanah Parviz Guy Wolf A. Luu Dominique Beaini 26 193 0 16 Jun 2022
Torsional Diffusion for Molecular Conformer Generation Bowen Jing Gabriele Corso Jeffrey Chang Regina Barzilay Tommi Jaakkola DiffM BDL 25 259 0 01 Jun 2022
3D Graph Contrastive Learning for Molecular Property Prediction Kisung Moon Sunyoung Kwon 13 17 0 31 May 2022
Generating 3D Molecules for Target Protein Binding Meng Liu Youzhi Luo Kanji Uchino Koji Maruhashi Shuiwang Ji 14 112 0 19 Apr 2022
Equivariant Diffusion for Molecule Generation in 3D Emiel Hoogeboom Victor Garcia Satorras Clément Vignac Max Welling DiffM 30 570 0 31 Mar 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 25 86 0 28 Mar 2022
GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation Minkai Xu Lantao Yu Yang Song Chence Shi Stefano Ermon Jian Tang BDL DiffM 18 495 0 06 Mar 2022
EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction Hannes Stärk O. Ganea L. Pattanaik Regina Barzilay Tommi Jaakkola 11 262 0 07 Feb 2022
Direct Molecular Conformation Generation Jinhua Zhu Yingce Xia Chang-Shu Liu Lijun Wu Shufang Xie ... Tao Qin Wen-gang Zhou Houqiang Li Haiguang Liu Tie-Yan Liu 26 41 0 03 Feb 2022
Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning Daniel Flam-Shepherd A. Zhigalin A. Aspuru‐Guzik AI4CE 12 12 0 01 Feb 2022
Independent SE(3)-Equivariant Models for End-to-End Rigid Protein Docking O. Ganea Xinyuan Huang Charlotte Bunne Yatao Bian Regina Barzilay Tommi Jaakkola Andreas Krause 19 151 0 15 Nov 2021
SE(3) Equivariant Graph Neural Networks with Complete Local Frames Weitao Du He Zhang Yuanqi Du Qi Meng Wei-Neng Chen Bin Shao Tie-Yan Liu 48 79 0 26 Oct 2021
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 212 230 0 12 Oct 2021
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams L. Pattanaik Connor W. Coley 19 32 0 08 Oct 2021
3D Infomax improves GNNs for Molecular Property Prediction Hannes Stärk Dominique Beaini Gabriele Corso Prudencio Tossou Christian Dallago Stephan Günnemann Pietro Lió AI4CE 25 203 0 08 Oct 2021
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs Zhao Xu Youzhi Luo Xuan Zhang Xinyi Xu Yaochen Xie Meng Liu Kaleb Dickerson Cheng Deng Maho Nakata Shuiwang Ji 35 39 0 30 Sep 2021
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 187 166 0 10 Sep 2021