Fetching the paper…
Reading the bibliography…
Machine learning algorithms for generating molecular structures offer a promising new approach to drug discovery.
A Mathematical Contribution to Structure-Activity Studies
Spencer M Free and James W Wilson · 1964
Earlier work this paper cites.
Free wilson analysis. theory, applications and its relationship to hansch analysis
Hugo Kubinyi · 1988
Earlier work this paper cites.
Smiles, a chemical language and information system. 1. introduction to methodology and encoding rules
David Weininger · 1988
Earlier work this paper cites.
Long short-term memory
Sepp Hochreiter and Jürgen Schmidhuber · 1997
Earlier work this paper cites.
Identification of diverse database subsets using Property-Based and Fragment-Based molecular descriptions
Mark Ashton, John Barnard, Florence Casset, Michael Charlton, Geoffrey Downs, Dominique Gorse, John Holliday, Roger Lahana, and Peter Willett · 2002
Earlier work this paper cites.
Rapid assessment of a novel series of selective CB2 agonists using parallel synthesis protocols: A Lipophilic Efficiency (LipE) analysis
Thomas Ryckmans, Martin P. Edwards, Val A. Horne, Ana Monica Correia, Dafydd R. Owen, Lisa R. Thompson, Isabelle Tran, Michelle F. Tutt, and Tim Young · 2009
Earlier work this paper cites.
Extended-connectivity fingerprints
David Rogers and Mathew Hahn · 2010
Earlier work this paper cites.
Quantifying the chemical beauty of drugs
G Richard Bickerton, Gaia V Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L Hopkins · 2012
Earlier work this paper cites.
Sequence Transduction with Recurrent Neural Networks
Alex Graves · 2012
Earlier work this paper cites.
ZINC: A Free Tool to Discover Chemistry for Biology
John J Irwin, Teague Sterling, Michael M Mysinger, Erin S Bolstad, and Ryan G Coleman · 2012
Earlier work this paper cites.
Audio Chord Recognition with Recurrent Neural Networks
Nicolas Boulanger-Lewandowski, Yoshua Bengio, and Pascal Vincent · 2013
Earlier work this paper cites.
Estimation of the size of drug-like chemical space based on gdb-17 data
Pavel G Polishchuk, Timur I Madzhidov, and Alexandre Varnek · 2013
Earlier work this paper cites.
Neural Machine Translation by Jointly Learning to Align and Translate
Dzmitry Bahdanau, Kyunghyun Cho, and Yoshua Bengio · 2014
Earlier work this paper cites.
Beyond the Scope of Free-Wilson Analysis. 2: Can Distance Encoded R-Group Fingerprints Provide Interpretable Nonlinear Models?
Mats Eriksson, Hongming Chen, Lars Carlsson, J. Willem M. Nissink, John G. Cumming, and Ingemar Nilsson · 2014
Earlier work this paper cites.
Matched Molecular Pair Analysis: Significance and the Impact of Experimental Uncertainty
Christian Kramer, Julian E Fuchs, Steven Whitebread, Peter Gedeck, and Klaus R Liedl · 2014
Earlier work this paper cites.
Sequence to sequence learning with neural networks
Ilya Sutskever, Oriol Vinyals, and Quoc V. Le · 2014
Cited alongside, same era.
Pubchem substance and compound databases
Sunghwan Kim, Paul A Thiessen, Evan E Bolton, Jie Chen, Gang Fu, Asta Gindulyte, Lianyi Han, Jane He, Siqian He, Benjamin A Shoemaker, et al · 2015
Cited alongside, same era.
A Neural Conversational Model
Oriol Vinyals and Quoc Le · 2015
Cited alongside, same era.
Show and tell: A neural image caption generator
Oriol Vinyals, Alexander Toshev, Samy Bengio, and Dumitru Erhan · 2015
Cited alongside, same era.
Mutual Information and Diverse Decoding Improve Neural Machine Translation
Jiwei Li and Dan Jurafsky · 2016
Cited alongside, same era.
Why should i trust you?: Explaining the predictions of any classifier
Marco Tulio Ribeiro, Sameer Singh, and Carlos Guestrin · 2016
Cited alongside, same era.
Hierarchical Neural Story Generation
Angela Fan, Mike Lewis, and Yann N Dauphin · 2018
Later among the works it cites.
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, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, Ryan P Adams, and Alán Aspuru-Guzik · 2018
Later among the works it cites.
Junction tree variational autoencoder for molecular graph generation
Wengong Jin, Regina Barzilay, and Tommi Jaakkola · 2018
Later among the works it cites.
Importance of a Search Strategy in Neural Dialogue Modelling
Ilya Kulikov, Alexander H Miller, Kyunghyun Cho, and Jason Weston · 2018
Later among the works it cites.
Learning Deep Generative Models of Graphs
Yujia Li, Oriol Vinyals, Chris Dyer, Razvan Pascanu, and Peter Battaglia · 2018
Later among the works it cites.
Deep reinforcement learning for de novo drug design
alphaXiv searches the wider corpus for related work and actual follow-ups.
alphaXiv is searching for related work…
Minimum risk training for neural machine translation
Shiqi Shen, Yong Cheng, Zhongjun He, Wei He, Hua Wu, Maosong Sun, and Yang Liu · 2016
Cited alongside, same era.
Matched Molecular Pair Analysis in Short: Algorithms, Applications and Limitations
Christian Tyrchan and Emma Evertsson · 2016
Cited alongside, same era.
An Actor-Critic Algorithm for Sequence Prediction
Dzmitry Bahdanau, Philemon Brakel, Kelvin Xu, Anirudh Goyal, Ryan Lowe, Joelle Pineau, Aaron Courville, and Yoshua Bengio · 2017
Cited alongside, same era.
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models
Gabriel Lima Guimaraes, Benjamín Sánchez-Lengeling, Carlos Outeiral, Pedro Luis Cunha Farias, and Alán Aspuru-Guzik · 2017
Cited alongside, same era.
Grammar variational autoencoder
Matt J Kusner, Brooks Paige, and José Miguel Hernández-Lobato · 2017
Cited alongside, same era.
Sequence to better sequence: continuous revision of combinatorial structures
Jonas Mueller, David Gifford, and Tommi Jaakkola · 2017
Cited alongside, same era.
Mariya Popova, Olexandr Isayev, and Alexander Tropsha · 2018
Later among the works it cites.
Diverse Beam Search for Improved Description of Complex Scenes
Ashwin K Vijayakumar, Michael Cogswell, Ramprasaath R Selvaraju, Qing Sun, Stefan Lee, David Crandall, and Dhruv Batra · 2018
Later among the works it cites.
Learning neural templates for text generation
Sam Wiseman, Stuart Shieber, and Alexander Rush · 2018
Later among the works it cites.
The Curious Case of Neural Text Degeneration
Ari Holtzman, Jan Buys, Maxwell Forbes, and Yejin Choi · 2019
Closest in time.
Decoding Molecular Graph Embeddings with Reinforcement Learning
Steven Kearnes, Li Li, and Patrick Riley · 2019
Closest in time.
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations
Ksenia Korovina, Sailun Xu, Kirthevasan Kandasamy, Willie Neiswanger, Barnabas Poczos, Jeff Schneider, and Eric P Xing · 2019
Closest in time.
SELFIES: a robust representation of semantically constrained graphs with an example application in chemistry
Mario Krenn, Florian Häse, AkshatKumar Nigam, Pascal Friederich, and Alán Aspuru-Guzik · 2019
Closest in time.
Discrete Object Generation with Reversible Inductive Construction
Ari Seff, Wenda Zhou, Farhan Damani, Abigail Doyle, and Ryan P Adams · 2019
Closest in time.
Non-monotonic sequential text generation
Sean Welleck, Kianté Brantley, Hal Daumé Iii, and Kyunghyun Cho · 2019
Closest in time.