ChemBO: Bayesian Optimization of Small Organic Molecules with
Synthesizable Recommendations

ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations

5 August 2019

Ksenia Korovina

Kirthevasan Kandasamy

Barnabás Póczós

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

12 / 12 papers shown

Title
Graph Neural Thompson Sampling Shuang Wu Arash A. Amini 25 0 0 15 Jun 2024
Bayesian Optimization of Functions over Node Subsets in Graphs Huidong Liang Xingchen Wan Xiaowen Dong 31 1 0 24 May 2024
Bayesian Optimisation of Functions on Graphs Xingchen Wan Pierre Osselin Henry Kenlay Binxin Ru Michael A. Osborne Xiaowen Dong 8 4 0 08 Jun 2023
Symmetric Replay Training: Enhancing Sample Efficiency in Deep Reinforcement Learning for Combinatorial Optimization Hyeon-Seob Kim Minsu Kim Sungsoo Ahn Jinkyoo Park OffRL 21 7 0 02 Jun 2023
Randomized Gaussian Process Upper Confidence Bound with Tighter Bayesian Regret Bounds Shion Takeno Yu Inatsu Masayuki Karasuyama 10 13 0 03 Feb 2023
Multi-Fidelity Bayesian Optimization with Unreliable Information Sources P. Mikkola Julien Martinelli Louis Filstroff Samuel Kaski 12 10 0 25 Oct 2022
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 19 258 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 141 182 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 31 75 0 16 Sep 2017
Max-value Entropy Search for Efficient Bayesian Optimization Zi Wang Stefanie Jegelka 104 357 0 06 Mar 2017