Generative Models for Automatic Chemical Design

2 July 2019

Daniel Schwalbe-Koda

Rafael Gómez-Bombarelli

MedIm

AI4CE

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Papers citing "Generative Models for Automatic Chemical Design"

50 / 93 papers shown

Title
Generative Adversarial Networks Gilad Cohen Raja Giryes GAN 223 30,089 0 01 Mar 2022
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks Daniel Schwalbe-Koda Aik Rui Tan Rafael Gómez-Bombarelli AAML 62 61 0 27 Jan 2021
A Model to Search for Synthesizable Molecules John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 54 109 0 12 Jun 2019
Labeled Graph Generative Adversarial Networks Shuangfei Fan Bert Huang GAN 45 30 0 07 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 104 208 0 02 Jun 2019
All SMILES Variational Autoencoder Zaccary Alperstein Artem Cherkasov J. Rolfe DRL 44 38 0 30 May 2019
Leveraging binding-site structure for drug discovery with point-cloud methods Vincent Mallet Carlos Oliver N. Moitessier J. Waldispühl 28 7 0 28 May 2019
Adversarial Learned Molecular Graph Inference and Generation Sebastian Polsterl Christian Wachinger GAN 94 7 0 24 May 2019
Decoding Molecular Graph Embeddings with Reinforcement Learning S. Kearnes Li Li Patrick F. Riley OffRL GNN 26 27 0 18 Apr 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 96 1,314 0 02 Apr 2019
Molecular geometry prediction using a deep generative graph neural network Elman Mansimov Omar Mahmood Seokho Kang Kyunghyun Cho 88 186 0 31 Mar 2019
Atomistic structure learning M. Jørgensen H. L. Mortensen S. A. Meldgaard E. L. Kolsbjerg Thomas L. Jacobsen K. H. Sørensen B. Hammer AI4CE 33 36 0 27 Feb 2019
Mol-CycleGAN - a generative model for molecular optimization Łukasz Maziarka Agnieszka Pocha Jan Kaczmarczyk Krzysztof Rataj M. Warchoł 51 249 0 06 Feb 2019
Machine Learning of coarse-grained Molecular Dynamics Force Fields Jiang Wang Simon Olsson C. Wehmeyer Adria Pérez Nicholas E. Charron Gianni De Fabritiis Frank Noe C. Clementi AI4CE 38 404 0 04 Dec 2018
Boltzmann Generators -- Sampling Equilibrium States of Many-Body Systems with Deep Learning Frank Noé Simon Olsson Jonas Köhler Hao Wu 44 29 0 04 Dec 2018
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 247 648 0 29 Nov 2018
DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation Rim Assouel Mohamed Ahmed Marwin H. S. Segler Amir Saffari Yoshua Bengio 64 55 0 24 Nov 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 103 706 0 22 Nov 2018
Generating equilibrium molecules with deep neural networks Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt BDL 51 38 0 26 Oct 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 76 539 0 19 Oct 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 210 7,623 0 01 Oct 2018
Molecular Hypergraph Grammar with its Application to Molecular Optimization Hiroshi Kajino 43 103 0 08 Sep 2018
Constrained Generation of Semantically Valid Graphs via Regularizing Variational Autoencoders Tengfei Ma Jie Chen Cao Xiao 116 209 0 07 Sep 2018
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Shengchao Liu M. F. Demirel Yingyu Liang GNN NAI 44 195 0 24 Jun 2018
Molecular generative model based on conditional variational autoencoder for de novo molecular design Jaechang Lim Seongok Ryu Jin Woo Kim W. Kim BDL DRL 51 333 0 15 Jun 2018
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 145 925 0 30 May 2018
Deeply learning molecular structure-property relationships using attention- and gate-augmented graph convolutional network Seongok Ryu Jaechang Lim S. Hong W. Kim GNN 31 67 0 28 May 2018
Constrained Graph Variational Autoencoders for Molecule Design Qi Liu Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt BDL 65 456 0 23 May 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 221 183 0 30 Apr 2018
Attentional Multilabel Learning over Graphs: A Message Passing Approach Kien Do T. Tran Thin Nguyen Svetha Venkatesh 41 17 0 01 Apr 2018
Graphite: Iterative Generative Modeling of Graphs Aditya Grover Aaron Zweig Stefano Ermon BDL 95 300 0 28 Mar 2018
Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery Kristina Preuer Philipp Renz Thomas Unterthiner Sepp Hochreiter Günter Klambauer MedIm 90 337 0 26 Mar 2018
Learning Deep Generative Models of Graphs Yujia Li Oriol Vinyals Chris Dyer Razvan Pascanu Peter W. Battaglia GNN AI4CE 162 661 0 08 Mar 2018
NetGAN: Generating Graphs via Random Walks Aleksandar Bojchevski Oleksandr Shchur Daniel Zügner Stephan Günnemann GAN GNN 140 360 0 02 Mar 2018
Syntax-Directed Variational Autoencoder for Structured Data H. Dai Yingtao Tian Bo Dai Steven Skiena Le Song 92 327 0 24 Feb 2018
GraphRNN: Generating Realistic Graphs with Deep Auto-regressive Models Jiaxuan You Rex Ying Xiang Ren William L. Hamilton J. Leskovec GNN BDL 108 844 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 58 217 0 14 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 319 1,367 0 12 Feb 2018
On the Latent Space of Wasserstein Auto-Encoders Paul Kishan Rubenstein Bernhard Schölkopf Ilya O. Tolstikhin DRL 33 53 0 11 Feb 2018
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders M. Simonovsky N. Komodakis GNN BDL 103 848 0 09 Feb 2018
Multi-Objective De Novo Drug Design with Conditional Graph Generative Model Yibo Li L. Zhang Zhenming Liu 68 338 0 18 Jan 2018
PHOENICS: A universal deep Bayesian optimizer Florian Hase L. Roch C. Kreisbeck Alán Aspuru-Guzik 33 16 0 04 Jan 2018
In silico generation of novel, drug-like chemical matter using the LSTM neural network P. Ertl Richard A. Lewis E. Martin V. Polyakov 48 59 0 20 Dec 2017
Generating and designing DNA with deep generative models N. Killoran Leo J. Lee Andrew Delong David Duvenaud B. Frey AI4CE 49 146 0 17 Dec 2017
Variational auto-encoding of protein sequences Sam Sinai Eric D. Kelsic G. Church M. Nowak BDL DRL 48 67 0 09 Dec 2017
Deep Reinforcement Learning for De-Novo Drug Design Mariya Popova Olexandr Isayev Alexander Tropsha 81 1,028 0 29 Nov 2017
Are GANs Created Equal? A Large-Scale Study Mario Lucic Karol Kurach Marcin Michalski Sylvain Gelly Olivier Bousquet EGVM 58 1,010 0 28 Nov 2017
Application of generative autoencoder in de novo molecular design T. Blaschke Marcus Olivecrona Ola Engkvist J. Bajorath Hongming Chen AI4CE 96 344 0 21 Nov 2017
Latent Constraints: Learning to Generate Conditionally from Unconditional Generative Models Jesse Engel Matthew Hoffman Adam Roberts DRL 60 140 0 15 Nov 2017
Wasserstein Auto-Encoders Ilya O. Tolstikhin Olivier Bousquet Sylvain Gelly B. Schölkopf DRL 113 1,055 0 05 Nov 2017