Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules

2 June 2019

Papers citing "Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules"

30 / 130 papers shown

Title
Keeping it Simple: Language Models can learn Complex Molecular Distributions Daniel Flam-Shepherd Kevin Zhu A. Aspuru‐Guzik 133 142 0 06 Dec 2021
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 212 232 0 12 Oct 2021
Iterative Refinement Graph Neural Network for Antibody Sequence-Structure Co-design Wengong Jin Jeremy Wohlwend Regina Barzilay Tommi Jaakkola 22 136 0 09 Oct 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 192 166 0 10 Sep 2021
Generating stable molecules using imitation and reinforcement learning S. A. Meldgaard Jonas Köhler H. L. Mortensen Mads-Peter V. Christiansen Frank Noé B. Hammer 185 13 0 11 Jul 2021
Particle Cloud Generation with Message Passing Generative Adversarial Networks Raghav Kansal Javier Mauricio Duarte Haoran Su B. Orzari T. Tomei M. Pierini M. Touranakou J. Vlimant Dimitrios Gunopulos 27 75 0 22 Jun 2021
Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations Yair Schiff Vijil Chenthamarakshan Samuel C. Hoffman K. Ramamurthy Payel Das MedIm 24 9 0 08 Jun 2021
E(n) Equivariant Normalizing Flows Victor Garcia Satorras Emiel Hoogeboom F. Fuchs Ingmar Posner Max Welling BDL 37 168 0 19 May 2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming Minkai Xu Wujie Wang Shitong Luo Chence Shi Yoshua Bengio Rafael Gómez-Bombarelli Jian Tang 3DV 37 78 0 15 May 2021
Learning to design drug-like molecules in three-dimensional space using deep generative models Yibo Li Jianfeng Pei L. Lai DiffM 35 111 0 17 Apr 2021
Learning Neural Generative Dynamics for Molecular Conformation Generation Minkai Xu Shitong Luo Yoshua Bengio Jian-wei Peng Jian Tang AI4CE 19 115 0 20 Feb 2021
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective R. P. Joshi Neeraj Kumar 16 2 0 10 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 36 512 0 05 Feb 2021
HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data Sutanay Choudhury Jenna A. Bilbrey Logan T. Ward S. Xantheas Ian Foster Josef Heindel Ben Blaiszik Marcus Schwarting 30 3 0 30 Nov 2020
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 29 64 0 25 Nov 2020
Machine learning of solvent effects on molecular spectra and reactions M. Gastegger Kristof T. Schütt Klaus-Robert Muller AI4CE 17 59 0 28 Oct 2020
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 34 887 0 14 Oct 2020
3DMolNet: A Generative Network for Molecular Structures V. Nesterov Mario Wieser Volker Roth AI4CE 173 33 0 08 Oct 2020
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization Chaojie Ji Yijia Zheng Ruxin Wang Yunpeng Cai Hongyan Wu 26 17 0 14 Aug 2020
Machine learning for electronically excited states of molecules Julia Westermayr P. Marquetand 17 257 0 10 Jul 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 31 206 0 09 Jun 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics G. Simm Robert Pinsler José Miguel Hernández-Lobato AI4CE 21 82 0 18 Feb 2020
Generating valid Euclidean distance matrices Moritz Hoffmann Frank Noé 19 56 0 07 Oct 2019
Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures Jordan Hoffmann Louis Maestrati Yoshihide Sawada Jian Tang Jean Michel D. Sellier Yoshua Bengio DiffM 3DV 17 66 0 03 Sep 2019
Generative Models for Automatic Chemical Design Daniel Schwalbe-Koda Rafael Gómez-Bombarelli MedIm AI4CE 32 81 0 02 Jul 2019
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 206 885 0 07 Jun 2018
NeVAE: A Deep Generative Model for Molecular Graphs Bidisha Samanta A. De G. Jana P. Chattaraj Niloy Ganguly Manuel Gomez Rodriguez GNN DRL BDL DiffM 22 211 0 14 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,340 0 12 Feb 2018
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 199 1,778 0 02 Mar 2017
Learning a Probabilistic Latent Space of Object Shapes via 3D Generative-Adversarial Modeling Jiajun Wu Chengkai Zhang Tianfan Xue Bill Freeman J. Tenenbaum GAN 171 1,940 0 24 Oct 2016