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Optimising discrete data for a desired characteristic using gradient-based methods involves projecting the data into a continuous latent space and carrying out optimisation in this space.
A direct search optimization method that models the objective and constraint functions by linear interpolation
M. J. D. Powell · 1994
Earlier work this paper cites.
The art and practice of structure-based drug design: A molecular modeling perspective
Regine S. Bohacek, Colin Mcmartin, and Wayne C. Guida · 1996
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Gradient-based learning applied to document recognition
Yann Lecun, Léon Bottou, Yoshua Bengio, and Patrick Haffner · 1998
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Voyages to the (un)known: adaptive design of bioactive compounds
Gisbert Schneider, Markus Hartenfeller, Michael Reutlinger, Yusuf Tanrikulu, Ewgenij Proschak, and Petra Schneider · 2009
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Quantifying the chemical beauty of drugs
G. Richard Bickerton, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins · 2012
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Auto-encoding variational bayes
Diederik P. Kingma and Max Welling · 2013
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Approximate nearest neighbor algorithm based on navigable small world graphs
Yury Malkov, Alexander Ponomarenko, Andrey Logvinov, and Vladimir Krylov · 2014
Cited alongside, same era.
The chembl database in 2017
Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, Cibrián-Uhalte E, Davies M, Dedman N, Karlsson A, Magariños MP, Overington JP, Papadatos G, Smit I, and Leach AR · 2017
Cited alongside, same era.
Constrained Bayesian Optimization for Automatic Chemical Design
R.-R. Griffiths and J. M. Hernández-Lobato · 2017
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.
Code for “multi-objective de novo drug design with conditional graph generative model”, 2018
Yibo Li, Liangren Zhang, and Zhenming Liu · 2018
Later among the works it cites.
Multi-objective de novo drug design with conditional graph generative model
Yibo Li, Liangren Zhang, and Zhenming Liu · 2018
Later among the works it cites.
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