Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

18 February 2020

G. Simm

Robert Pinsler

José Miguel Hernández-Lobato

AI4CE

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Papers citing "Reinforcement Learning for Molecular Design Guided by Quantum Mechanics"

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Title
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation Zhiyuan Liu Yanchen Luo Han Huang Enzhi Zhang Sihang Li Fan Zhang Yaorui Shi Xuben Wang Kenji Kawaguchi Tat-Seng Chua 100 3 0 18 Feb 2025
Overcoming Order in Autoregressive Graph Generation Edo Cohen-Karlik Eyal Rozenberg Daniel Freedman 34 1 0 04 Feb 2024
Reinforcement Learning for Generative AI: A Survey Yuanjiang Cao Quan.Z Sheng Julian McAuley Lina Yao SyDa 46 10 0 28 Aug 2023
Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation Han Huang Leilei Sun Bowen Du Weifeng Lv DiffM 24 16 0 21 May 2023
An Equivariant Generative Framework for Molecular Graph-Structure Co-Design Zaixin Zhang Qi Liu Cheekong Lee Chang-Yu Hsieh Enhong Chen 19 18 0 12 Apr 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 28 162 0 06 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 43 6 0 19 Dec 2022
Automating Rigid Origami Design Jeremia Geiger Karolis Martinkus Oliver Richter Roger Wattenhofer 19 1 0 20 Nov 2022
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design Keir Adams Connor W. Coley 34 25 0 06 Oct 2022
Cluster Generation via Deep Energy-Based Model A. Y. Artsukevich S. Lepeshkin 29 0 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 41 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 30 47 0 15 May 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 31 86 0 28 Mar 2022
Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks Qi Zhang Chang Liu Stephen Wu Ryo Yoshida BDL 32 3 0 01 Mar 2022
Structure-aware generation of drug-like molecules Pavol Drotár Arian R. Jamasb Ben Day Cătălina Cangea Pietro Lió 26 17 0 07 Nov 2021
Brick-by-Brick: Combinatorial Construction with Deep Reinforcement Learning H. Chung Jungtaek Kim Boris Knyazev Jinhwi Lee Graham W. Taylor Jaesik Park Minsu Cho SSL OffRL 18 20 0 29 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
Artificial Intelligence in Drug Discovery: Applications and Techniques Jianyuan Deng Zhibo Yang Iwao Ojima Dimitris Samaras Fusheng Wang AI4TS 23 100 0 09 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 37 78 0 15 May 2021
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 51 56 0 21 Dec 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
Queueing Network Controls via Deep Reinforcement Learning J. Dai Mark O. Gluzman OffRL 26 50 0 31 Jul 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 203 885 0 07 Jun 2018