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Kenneth Atz et al.
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EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation
Jules Leguy et al.
JOURNAL OF CHEMINFORMATICS (2020)
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Daniil Polykovskiy et al.
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Kevin Yang et al.
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Zhenpeng Zhou et al.
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Ye Tian et al.
IEEE COMPUTATIONAL INTELLIGENCE MAGAZINE (2019)
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Piotr S. Gromski et al.
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Oleksii Prykhodko et al.
JOURNAL OF CHEMINFORMATICS (2019)
A survey on Image Data Augmentation for Deep Learning
Connor Shorten et al.
JOURNAL OF BIG DATA (2019)
Designing neural networks through neuroevolution
Kenneth O. Stanley et al.
NATURE MACHINE INTELLIGENCE (2019)
The rise of deep learning in drug discovery
Hongming Chen et al.
DRUG DISCOVERY TODAY (2018)
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
Rafael Gomez-Bombarelli et al.
ACS CENTRAL SCIENCE (2018)
Deep reinforcement learning for de novo drug design
Mariya Popova et al.
SCIENCE ADVANCES (2018)
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders
Martin Simonovsky et al.
ARTIFICIAL NEURAL NETWORKS AND MACHINE LEARNING - ICANN 2018, PT I (2018)
PubChem BioAssay: 2017 update
Yanli Wang et al.
NUCLEIC ACIDS RESEARCH (2017)
druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico
Artur Kadurin et al.
MOLECULAR PHARMACEUTICS (2017)
ZINC 15-Ligand Discovery for Everyone
Teague Sterling et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
From evolutionary computation to the evolution of things
Agoston E. Eiben et al.
NATURE (2015)
Comparison of multi-objective optimization methodologies for engineering applications
G. Chiandussi et al.
COMPUTERS & MATHEMATICS WITH APPLICATIONS (2012)
Automated design of ligands to polypharmacological profiles
Jeremy Besnard et al.
NATURE (2012)
Quantifying the chemical beauty of drugs
G. Richard Bickerton et al.
NATURE CHEMISTRY (2012)
An introduction and survey of estimation of distribution algorithms
Mark Hauschild et al.
SWARM AND EVOLUTIONARY COMPUTATION (2011)
On the Art of Compiling and Using 'Drug-Like' Chemical Fragment Spaces
Joerg Degen et al.
CHEMMEDCHEM (2008)
ZINC - A free database of commercially available compounds for virtual screening
JJ Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
A taxonomy for the crossover operator for real-coded genetic algorithms:: An experimental study
F Herrera et al.
INTERNATIONAL JOURNAL OF INTELLIGENT SYSTEMS (2003)
A fast and elitist multiobjective genetic algorithm: NSGA-II
K Deb et al.
IEEE TRANSACTIONS ON EVOLUTIONARY COMPUTATION (2002)