Multi-Objective Molecule Generation using Interpretable Substructures

8 February 2020

Papers citing "Multi-Objective Molecule Generation using Interpretable Substructures"

28 / 28 papers shown

Title
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 46 92 0 12 Jun 2020
Discrete Object Generation with Reversible Inductive Construction Ari Seff Wenda Zhou Farhan N. Damani A. Doyle Ryan P. Adams 38 30 0 18 Jul 2019
GNNExplainer: Generating Explanations for Graph Neural Networks Rex Ying Dylan Bourgeois Jiaxuan You Marinka Zitnik J. Leskovec LLMAG 109 1,300 0 10 Mar 2019
Functional Transparency for Structured Data: a Game-Theoretic Approach Guang-He Lee Wengong Jin David Alvarez-Melis Tommi Jaakkola 31 19 0 26 Feb 2019
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 67 226 0 03 Dec 2018
Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry Kevin McCloskey Ankur Taly Federico Monti M. Brenner Lucy J. Colwell 36 85 0 27 Nov 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 68 537 0 19 Oct 2018
Molecular Hypergraph Grammar with its Application to Molecular Optimization Hiroshi Kajino 34 102 0 08 Sep 2018
Constrained Generation of Semantically Valid Graphs via Regularizing Variational Autoencoders Tengfei Ma Jie Chen Cao Xiao 97 208 0 07 Sep 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 257 895 0 07 Jun 2018
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 100 917 0 30 May 2018
Constrained Graph Variational Autoencoders for Molecule Design Qi Liu Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt BDL 53 453 0 23 May 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 205 183 0 30 Apr 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 74 324 0 24 Feb 2018
NeVAE: A Deep Generative Model for Molecular Graphs Bidisha Samanta A. De G. Jana P. Chattaraj Niloy Ganguly Manuel Gomez Rodriguez GNN DRL BDL DiffM 50 214 0 14 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 286 1,358 0 12 Feb 2018
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders M. Simonovsky N. Komodakis GNN BDL 81 842 0 09 Feb 2018
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model Yibo Li L. Zhang Zhenming Liu 52 337 0 18 Jan 2018
Deep Reinforcement Learning for De-Novo Drug Design Mariya Popova Olexandr Isayev Alexander Tropsha 54 1,017 0 29 Nov 2017
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models G. L. Guimaraes Benjamín Sánchez-Lengeling Carlos Outeiral Pedro Luis Cunha Farias Alán Aspuru-Guzik GAN 65 523 0 30 May 2017
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 92 1,003 0 25 Apr 2017
Grammar Variational Autoencoder Matt J. Kusner Brooks Paige José Miguel Hernández-Lobato BDL DRL 58 838 0 06 Mar 2017
Axiomatic Attribution for Deep Networks Mukund Sundararajan Ankur Taly Qiqi Yan OOD FAtt 108 5,920 0 04 Mar 2017
Towards A Rigorous Science of Interpretable Machine Learning Finale Doshi-Velez Been Kim XAI FaML 343 3,742 0 28 Feb 2017
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks Marwin H. S. Segler T. Kogej C. Tyrchan M. Waller 75 96 0 05 Jan 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 114 2,911 0 07 Oct 2016
Rationalizing Neural Predictions Tao Lei Regina Barzilay Tommi Jaakkola 81 807 0 13 Jun 2016
"Why Should I Trust You?": Explaining the Predictions of Any Classifier Marco Tulio Ribeiro Sameer Singh Carlos Guestrin FAtt FaML 478 16,765 0 16 Feb 2016