<i>In silico</i> active learning for small molecule properties
Ludwig Schneider, Marcus Schwarting, Joshua A. Mysona, Heyi Liang, Ming Han, Phillip M. Rauscher, Jeffrey Ting, Shruti Venkatram, Richard B. Ross, K. J. Schmidt, Ben Blaiszik, Ian Foster, Juan Pablo
Abstract
Machine learning (ML) has emerged as a promising technology to accelerate materials discovery.
Topics & Concepts
In silicoActive learning (machine learning)MoleculeComputer scienceComputational biologyChemistryArtificial intelligenceBiologyBiochemistryOrganic chemistryGeneMachine Learning in Materials ScienceComputational Drug Discovery MethodsElectronic and Structural Properties of Oxides