Exploring chemical and conformational spaces by batch mode deep active learning
Viktor Zaverkin, David Holzmüller, Ingo Steinwart, Johannes Kästner
Abstract
Batch active learning allows the efficient generation of powerful training sets in chemistry and materials science.
Topics & Concepts
Active learning (machine learning)Computer scienceBatch processingMode (computer interface)Deep learningArtificial intelligenceChemistryHuman–computer interactionProgramming languageMachine Learning in Materials ScienceElectronic and Structural Properties of OxidesMachine Learning and Algorithms