Conditional molecular design with deep generative models

30 April 2018

Papers citing "Conditional molecular design with deep generative models"

8 / 58 papers shown

Title
Scaffold-based molecular design using graph generative model Jaechang Lim Sang-Yeon Hwang Seungsu Kim Seokhyun Moon Woo Youn Kim 17 17 0 31 May 2019
All SMILES Variational Autoencoder Zaccary Alperstein Artem Cherkasov J. Rolfe DRL 6 36 0 30 May 2019
Deep learning for molecular design - a review of the state of the art Daniel C. Elton Zois Boukouvalas M. Fuge Peter W. Chung AI4CE 3DV 11 326 0 11 Mar 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
DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation Rim Assouel Mohamed Ahmed Marwin H. S. Segler Amir Saffari Yoshua Bengio 14 50 0 24 Nov 2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 14 710 0 06 Nov 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 26 75 0 16 Sep 2017