CrystEngComm · 2014 · 84 citations · 35 references
Materials ScienceGood-quality CrystalsSynthetic ModificationsMachine LearningEngineeringCrystal MaterialPhysic Aware Machine LearningMolecular PropertyCrystalsMolecular MaterialsComputational ChemistryChemistryCrystal FormationCrystallographyCrystal Structure DesignMolecular Design
Machine learning algorithms can be used to create models which separate molecular materials which will form good-quality crystals from those that will not, and predict how synthetic modifications will change the crystallinity.
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Leo Breiman · Machine Learning · 2001 · 119.3K citations · Full text
Scikit-learn: Machine Learning in Python
Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.3K citations · Full text
Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews · 1997 · 11K citations
Development Settings, Pharmaceutical Science, Drug Target +8