Title
Barking up the right tree: an approach to search over molecule synthesis DAGs John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 48 56 0 21 Dec 2020
Optimizing Molecules using Efficient Queries from Property Evaluations Samuel C. Hoffman Vijil Chenthamarakshan Kahini Wadhawan Pin-Yu Chen Payel Das 24 68 0 03 Nov 2020
Backpropagating through Fréchet Inception Distance Alexander Mathiasen Frederik Hvilshoj EGVM 15 7 0 29 Sep 2020
Scaffold-constrained molecular generation Maxime Langevin H. Minoux M. Levesque M. Bianciotto 13 45 0 15 Sep 2020
Conditional Constrained Graph Variational Autoencoders for Molecule Design Davide Rigoni Nicoló Navarin A. Sperduti BDL 15 18 0 01 Sep 2020
Graph Polish: A Novel Graph Generation Paradigm for Molecular Optimization Chaojie Ji Yijia Zheng Ruxin Wang Yunpeng Cai Hongyan Wu 18 17 0 14 Aug 2020
Guiding Deep Molecular Optimization with Genetic Exploration Sungsoo Ahn Junsup Kim Hankook Lee Jinwoo Shin 26 70 0 04 Jul 2020
Categorical Normalizing Flows via Continuous Transformations Phillip Lippe E. Gavves BDL 13 43 0 17 Jun 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 25 205 0 09 Jun 2020
Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release Y. Babuji B. Blaiszik Thomas Brettin Kyle Chard Ryan Chard ... N. Saint Marcus Schwarting Rick L. Stevens Hubertus Van Dam Rick Wagner 11 20 0 28 May 2020
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 24 83 0 18 May 2020
Evolutionary Multi-Objective Design of SARS-CoV-2 Protease Inhibitor Candidates Tim Cofala Lars Elend Philip Mirbach J. Prellberg Thomas Teusch Oliver Kramer 19 6 0 06 May 2020
Molecular Design in Synthetically Accessible Chemical Space via Deep Reinforcement Learning Julien Horwood Emmanuel Noutahi AI4CE 20 68 0 29 Apr 2020
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 6 108 0 26 Apr 2020
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models Vijil Chenthamarakshan Payel Das Samuel C. Hoffman Hendrik Strobelt Inkit Padhi ... Benjamin Hoover Matteo Manica Jannis Born Teodoro Laino Aleksandra Mojsilović 35 41 0 02 Apr 2020
Deterministic Decoding for Discrete Data in Variational Autoencoders Daniil Polykovskiy Dmitry Vetrov OffRL 16 8 0 04 Mar 2020
The Synthesizability of Molecules Proposed by Generative Models Wenhao Gao Connor W. Coley 17 249 0 17 Feb 2020
Exploring Chemical Space using Natural Language Processing Methodologies for Drug Discovery Hakime Öztürk Arzucan Özgür P. Schwaller Teodoro Laino Elif Özkirimli 23 116 0 10 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 19 279 0 08 Feb 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 41 425 0 26 Jan 2020
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space AkshatKumar Nigam Pascal Friederich Mario Krenn Alán Aspuru-Guzik AI4CE 21 128 0 25 Sep 2019
Synthetic Data for Deep Learning Sergey I. Nikolenko 46 348 0 25 Sep 2019
Generative Models for Automatic Chemical Design Daniel Schwalbe-Koda Rafael Gómez-Bombarelli MedIm AI4CE 32 81 0 02 Jul 2019
A Model to Search for Synthesizable Molecules John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 11 107 0 12 Jun 2019
MolecularRNN: Generating realistic molecular graphs with optimized properties Mariya Popova Mykhailo Shvets Junier Oliva Olexandr Isayev GNN 29 164 0 31 May 2019
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling Emmanuel Noutahi Dominique Beaini Julien Horwood Sébastien Giguère Prudencio Tossou AI4CE 14 34 0 28 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 19 326 0 11 Mar 2019
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 157 183 0 30 Apr 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,337 0 12 Feb 2018
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 172 1,775 0 02 Mar 2017