Best practices in machine learning for chemistry
Nongnuch Artrith, Keith T. Butler, François‐Xavier Coudert, Seungwu Han, Olexandr Isayev, Anubhav Jain, Aron Walsh
Topics & Concepts
ChemistryWorkflowSet (abstract data type)Machine learningArtificial intelligenceData scienceComputer scienceProgramming languageDatabaseMachine Learning in Materials ScienceComputational Drug Discovery MethodsMetabolomics and Mass Spectrometry Studies