Machine learning meets chemical physics
Michele Ceriotti, Cecilia Clementi, O. Anatole von Lilienfeld
Abstract
Over recent years, the use of statistical learning techniques applied to chemical problems has gained substantial momentum. This is particularly apparent in the realm of physical chemistry, where the balance between empiricism and physics-based theory has traditionally been rather in favor of the latter. In this guest Editorial for the special topic issue on "Machine Learning Meets Chemical Physics," a brief rationale is provided, followed by an overview of the topics covered. We conclude by making some general remarks.
Topics & Concepts
EmpiricismRealmEpistemologyCognitive scienceData scienceComputer sciencePsychologyPhilosophyPolitical scienceLawMachine Learning in Materials ScienceComputational Drug Discovery MethodsVarious Chemistry Research Topics