Reinforced Genetic Algorithm for Structure-based Drug Design

Reinforced Genetic Algorithm for Structure-based Drug Design

28 November 2022

Wenhao Gao

Connor W. Coley

Jimeng Sun

Papers citing "Reinforced Genetic Algorithm for Structure-based Drug Design"

12 / 12 papers shown

Title
ABG-NAS: Adaptive Bayesian Genetic Neural Architecture Search for Graph Representation Learning Sixuan Wang Jiao Yin Jinli Cao MingJian Tang Hua Wang Yanchun Zhang GNN AI4CE 40 0 0 30 Apr 2025
BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation Ali Khodabandeh Yalabadi Mehdi Yazdani-Jahromi O. Garibay 33 0 0 28 Jan 2025
GraphXForm: Graph transformer for computer-aided molecular design Jonathan Pirnay Jan G. Rittig Alexander B. Wolf Martin Grohe Jakob Burger Alexander Mitsos D. G. Grimm AI4CE 49 1 0 03 Nov 2024
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning Peter Eckmann D. Wu G. Heinzelmann Michael K. Gilson Rose Yu AI4CE 40 0 0 15 Oct 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models Haorui Wang Marta Skreta C. Ser Wenhao Gao Lingkai Kong ... Yanqiao Zhu Yuanqi Du Alán Aspuru-Guzik Kirill Neklyudov Chao Zhang 37 10 0 23 Jun 2024
MoleCLUEs: Molecular Conformers Maximally In-Distribution for Predictive Models Michael R. Maser Natasa Tagasovska Jae Hyeon Lee Andrew Watkins 25 0 0 20 Jun 2023
A 3D Generative Model for Structure-Based Drug Design Shitong Luo Jiaqi Guan Jianzhu Ma Jian-wei Peng DiffM 65 176 0 20 Mar 2022
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor Fengzhi Ren Xiao Ding Mingzhong Zheng M. Korzinkin Xin Cai ... Ju Wang F. Pun Alán Aspuru-Guzik M. Levitt Alex Zhavoronkov 11 14 0 21 Jan 2022
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 163 185 0 01 Feb 2021
Accelerating high-throughput virtual screening through molecular pool-based active learning David E. Graff E. Shakhnovich Connor W. Coley 76 139 0 13 Dec 2020
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 184 878 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 211 1,329 0 12 Feb 2018