Constrained Bayesian Optimization for Automatic Chemical Design

Constrained Bayesian Optimization for Automatic Chemical Design

16 September 2017

Ryan-Rhys Griffiths

José Miguel Hernández-Lobato

Papers citing "Constrained Bayesian Optimization for Automatic Chemical Design"

8 / 8 papers shown

Title
Optimizing Training Trajectories in Variational Autoencoders via Latent Bayesian Optimization Approach Arpan Biswas Rama K Vasudevan M. Ziatdinov Sergei V. Kalinin BDL DRL 11 10 0 30 Jun 2022
Kernels over Sets of Finite Sets using RKHS Embeddings, with Application to Bayesian (Combinatorial) Optimization Poompol Buathong D. Ginsbourger Tipaluck Krityakierne BDL 13 21 0 09 Oct 2019
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 151 628 0 29 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 16 710 0 06 Nov 2018
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
Bayesian Multi-Scale Optimistic Optimization Ziyun Wang B. Shakibi L. Jin Nando de Freitas 63 95 0 27 Feb 2014