Deep learning for molecular design - a review of the state of the art

Deep learning for molecular design - a review of the state of the art

11 March 2019

Daniel C. Elton

Zois Boukouvalas

Papers citing "Deep learning for molecular design - a review of the state of the art"

14 / 14 papers shown

Title
Multi-Constraint Molecular Generation using Sparsely Labelled Training Data for Localized High-Concentration Electrolyte Diluent Screening J. Mailoa Xin Li J. Qiu Shengyu Zhang 13 0 0 12 Jan 2023
Controllable Data Generation by Deep Learning: A Review Shiyu Wang Yuanqi Du Xiaojie Guo Bo Pan Zhaohui Qin Liang Zhao 23 28 0 19 Jul 2022
Transferring Chemical and Energetic Knowledge Between Molecular Systems with Machine Learning Sajjad Heydari S. Raniolo L. Livi V. Limongelli 10 2 0 06 May 2022
Self-focusing virtual screening with active design space pruning David E. Graff Matteo Aldeghi Joseph A. Morrone K. E. Jordan Edward O. Pyzer-Knapp Connor W. Coley 8 24 0 03 May 2022
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning Rishikesh Magar Yuyang Wang Cooper Lorsung Chen Liang Hariharan Ramasubramanian Peiyuan Li A. Farimani 8 27 0 30 Nov 2021
AI Discovering a Coordinate System of Chemical Elements: Dual Representation by Variational Autoencoders A. Glushkovsky DRL 8 6 0 24 Nov 2020
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 13 171 0 30 Mar 2020
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 154 628 0 29 Nov 2018
Independent Vector Analysis for Data Fusion Prior to Molecular Property Prediction with Machine Learning Zois Boukouvalas Daniel C. Elton Peter W. Chung M. Fuge 12 9 0 01 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 141 182 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
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 31 75 0 16 Sep 2017
Improving neural networks by preventing co-adaptation of feature detectors Geoffrey E. Hinton Nitish Srivastava A. Krizhevsky Ilya Sutskever Ruslan Salakhutdinov VLM 237 7,597 0 03 Jul 2012