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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
Hiroshi Kajino
Kohei Miyaguchi
Takayuki Osogami
ArXivPDFHTML

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

3 / 3 papers shown
Title
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation
  Models
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
172
633
0
29 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph
  Generation
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation
Jiaxuan You
Bowen Liu
Rex Ying
Vijay S. Pande
J. Leskovec
GNN
197
885
0
07 Jun 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation
Junction Tree Variational Autoencoder for Molecular Graph Generation
Wengong Jin
Regina Barzilay
Tommi Jaakkola
219
1,332
0
12 Feb 2018
1