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

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

16 / 16 papers shown

Title
A Minimalist Approach to Offline Reinforcement Learning Scott Fujimoto S. Gu OffRL 136 830 0 12 Jun 2021
MARS: Markov Molecular Sampling for Multi-objective Drug Discovery Yutong Xie Chence Shi Hao Zhou Yuwei Yang Weinan Zhang Yong Yu Lei Li 95 144 0 18 Mar 2021
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning S. Gottipati B. Sattarov Sufeng Niu Yashaswi Pathak Haoran Wei ... Simon R. Blackburn Connor W. Coley Jian Tang Sarath Chandar Yoshua Bengio 61 110 0 26 Apr 2020
Non-Gaussianity of Stochastic Gradient Noise A. Panigrahi Raghav Somani Navin Goyal Praneeth Netrapalli 68 53 0 21 Oct 2019
Doubly Robust Bias Reduction in Infinite Horizon Off-Policy Estimation Ziyang Tang Yihao Feng Lihong Li Dengyong Zhou Qiang Liu OffRL 164 69 0 16 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 294 655 0 29 Nov 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 123 714 0 22 Nov 2018
Molecular Hypergraph Grammar with its Application to Molecular Optimization Hiroshi Kajino 68 104 0 08 Sep 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 301 905 0 07 Jun 2018
Learning Deep Generative Models of Graphs Yujia Li Oriol Vinyals Chris Dyer Razvan Pascanu Peter W. Battaglia GNN AI4CE 203 663 0 08 Mar 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 367 1,372 0 12 Feb 2018
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model Yibo Li L. Zhang Zhenming Liu 91 338 0 18 Jan 2018
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 152 1,019 0 25 Apr 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 95 844 0 06 Mar 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 185 2,945 0 07 Oct 2016
Doubly Robust Policy Evaluation and Optimization Miroslav Dudík D. Erhan John Langford Lihong Li OffRL 194 290 0 10 Mar 2015