Symmetry-Aware Actor-Critic for 3D Molecular Design

25 November 2020

G. Simm

Robert Pinsler

Gábor Csányi

José Miguel Hernández-Lobato

AI4CE

ArXiv PDF HTML

Papers citing "Symmetry-Aware Actor-Critic for 3D Molecular Design"

48 / 48 papers shown

Title
Clifford Group Equivariant Diffusion Models for 3D Molecular Generation Cong Liu Sharvaree P. Vadgama David Ruhe Erik J Bekkers Patrick Forré DiffM 22 0 0 22 Apr 2025
Symmetries-enhanced Multi-Agent Reinforcement Learning N. Bousias Stefanos Pertigkiozoglou Kostas Daniilidis George Pappas AI4CE 73 0 0 02 Jan 2025
Rectified Flow For Structure Based Drug Design Daiheng Zhang Chengyue Gong Qiang Liu DiffM 75 0 0 02 Dec 2024
Beyond Euclid: An Illustrated Guide to Modern Machine Learning with Geometric, Topological, and Algebraic Structures Sophia Sanborn Johan Mathe Mathilde Papillon Domas Buracas Hansen Lillemark Christian Shewmake Abby Bertics Xavier Pennec Nina Miolane 56 4 0 12 Jul 2024
Molecular relaxation by reverse diffusion with time step prediction Khaled Kahouli Stefaan S. P. Hessmann Klaus-Robert Muller Shinichi Nakajima Stefan Gugler Niklas W. A. Gebauer DiffM 34 5 0 16 Apr 2024
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 30 1 0 04 Feb 2024
FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction Alexander Telepov Artem Tsypin Kuzma Khrabrov Sergey Yakukhnov Pavel Strashnov ... Egor Rumiantsev Daniel Ezhov Manvel Avetisian Olga Popova Artur Kadurin 25 4 0 18 Jan 2024
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents Xiuyuan Hu Guoqing Liu Yang Zhao Hao Zhang 13 19 0 21 Dec 2023
Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation Ameya Daigavane Song Kim Mario Geiger Tess E. Smidt 20 8 0 27 Nov 2023
On Accelerating Diffusion-based Molecular Conformation Generation in SE(3)-invariant Space Zihan Zhou Ruiying Liu Tianshu Yu DiffM 30 0 0 07 Oct 2023
Fast, Expressive SE $(n)$ Equivariant Networks through Weight-Sharing in Position-Orientation Space Erik J. Bekkers Sharvaree P. Vadgama Rob D. Hesselink P. A. V. D. Linden David W. Romero 13 24 0 04 Oct 2023
Molecular Conformation Generation via Shifting Scores Zihan Zhou Ruiying Liu Chaolong Ying Ruimao Zhang Tianshu Yu DiffM 29 2 0 12 Sep 2023
3D molecule generation by denoising voxel grids Pedro H. O. Pinheiro Joshua Rackers J. Kleinhenz Michael R. Maser Omar Mahmood Andrew Watkins Stephen Ra Vishnu Sresht Saeed Saremi DiffM 34 20 0 13 Jun 2023
Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation Han Huang Leilei Sun Bowen Du Weifeng Lv DiffM 20 16 0 21 May 2023
Generation of 3D Molecules in Pockets via Language Model Wei Feng L. Wang Zaiyun Lin Yanhao Zhu Han Wang ... Huting Wang Jielong Zhou Wei Peng Bo Huang Wenbiao Zhou 31 28 0 17 May 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 23 162 0 06 Mar 2023
Deep Learning Methods for Small Molecule Drug Discovery: A Survey Wenhao Hu Yingying Liu Xuanyu Chen Wenhao Chai Hangyue Chen Hongwei Wang Gaoang Wang 58 10 0 01 Mar 2023
Near-optimal Policy Identification in Active Reinforcement Learning Xiang Li Viraj Mehta Johannes Kirschner I. Char W. Neiswanger J. Schneider Andreas Krause Ilija Bogunovic OffRL 35 6 0 19 Dec 2022
SchNetPack 2.0: A neural network toolbox for atomistic machine learning Kristof T. Schütt Stefaan S. P. Hessmann Niklas W. A. Gebauer Jonas Lederer M. Gastegger 11 59 0 11 Dec 2022
Automating Rigid Origami Design Jeremia Geiger Karolis Martinkus Oliver Richter Roger Wattenhofer 14 1 0 20 Nov 2022
Equivariant Networks for Zero-Shot Coordination Darius Muglich Christian Schroeder de Witt Elise van der Pol Shimon Whiteson Jakob N. Foerster 45 13 0 21 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
Atomistic structure search using local surrogate mode Nikolaj Rønne Mads-Peter V. Christiansen A. Slavensky Ze-Hua Tang F. Brix Mikkel Elkjaer Pedersen M. K. Bisbo B. Hammer 19 13 0 19 Aug 2022
Cluster Generation via Deep Energy-Based Model A. Y. Artsukevich S. Lepeshkin 21 0 0 17 Jun 2022
Maximum Class Separation as Inductive Bias in One Matrix Tejaswi Kasarla Gertjan J. Burghouts Max van Spengler Elise van der Pol Rita Cucchiara Pascal Mettes 26 22 0 17 Jun 2022
ComENet: Towards Complete and Efficient Message Passing for 3D Molecular Graphs Limei Wang Yi Liu Yu-Ching Lin Hao Liu Shuiwang Ji GNN 36 89 0 17 Jun 2022
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design Yinan Huang Xing Peng Jianzhu Ma Muhan Zhang BDL 28 47 0 15 May 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets Xingang Peng Shitong Luo Jiaqi Guan Qi Xie Jian-wei Peng Jianzhu Ma 22 176 0 15 May 2022
3D pride without 2D prejudice: Bias-controlled multi-level generative models for structure-based ligand design Lucian Chan Rajendra Kumar M. Verdonk C. Poelking DiffM AI4CE 17 2 0 22 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
A 3D Generative Model for Structure-Based Drug Design Shitong Luo Jiaqi Guan Jianzhu Ma Jian-wei Peng DiffM 65 178 0 20 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
Scalable Fragment-Based 3D Molecular Design with Reinforcement Learning Daniel Flam-Shepherd A. Zhigalin A. Aspuru‐Guzik AI4CE 12 12 0 01 Feb 2022
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective Ryan K. Tan Yang Liu Lei Xie 29 2 0 21 Jan 2022
Surrogate- and invariance-boosted contrastive learning for data-scarce applications in science Charlotte Loh T. Christensen Rumen Dangovski Samuel Kim Marin Soljacic 24 16 0 15 Oct 2021
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design Yi Zhang AI4CE 28 4 0 10 Oct 2021
Multi-Agent MDP Homomorphic Networks Elise van der Pol H. V. Hoof F. Oliehoek Max Welling AI4CE 44 28 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 187 166 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 173 13 0 11 Jul 2021
Physics-Guided Deep Learning for Dynamical Systems: A Survey Rui Wang Rose Yu AI4CE PINN 37 64 0 02 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 11 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 22 9 0 08 Jun 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 29 78 0 15 May 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 31 210 0 09 May 2021
Learning to design drug-like molecules in three-dimensional space using deep generative models Yibo Li Jianfeng Pei L. Lai DiffM 27 111 0 17 Apr 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 14 511 0 05 Feb 2021
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 200 885 0 07 Jun 2018