ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations

5 August 2019

Papers citing "ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations"

9 / 9 papers shown

Title
Graph Neural Thompson Sampling Shuang Wu Arash A. Amini 23 0 0 15 Jun 2024
Bayesian Optimization of Functions over Node Subsets in Graphs Huidong Liang Xingchen Wan Xiaowen Dong 29 1 0 24 May 2024
Bayesian Optimisation of Functions on Graphs Xingchen Wan Pierre Osselin Henry Kenlay Binxin Ru Michael A. Osborne Xiaowen Dong 6 4 0 08 Jun 2023
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Kexin Huang Tianfan Fu Wenhao Gao Yue Zhao Yusuf Roohani J. Leskovec Connor W. Coley Cao Xiao Jimeng Sun Marinka Zitnik OOD LM&MA 13 258 0 18 Feb 2021
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 181 878 0 07 Jun 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 138 182 0 30 Apr 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 208 1,205 0 12 Feb 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 26 75 0 16 Sep 2017
Max-value Entropy Search for Efficient Bayesian Optimization Zi Wang Stefanie Jegelka 102 357 0 06 Mar 2017