Biases in In Silico Evaluation of Molecular Optimization Methods and
Bias-Reduced Evaluation Methodology

Biases in In Silico Evaluation of Molecular Optimization Methods and Bias-Reduced Evaluation Methodology

28 January 2022

Kohei Miyaguchi

Takayuki Osogami

Papers citing "Biases in In Silico Evaluation of Molecular Optimization Methods and Bias-Reduced Evaluation Methodology"

4 / 4 papers shown

Title
Automated patent extraction powers generative modeling in focused chemical spaces Akshay Subramanian Kevin P. Greenman Alexis Gervaix Tzuhsiung Yang Rafael Gómez-Bombarelli 33 6 0 14 Mar 2023
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 176 633 0 29 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 200 885 0 07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,337 0 12 Feb 2018