Metrics for Benchmarking and Uncertainty Quantification: Quality, Applicability, and Best Practices for Machine Learning in Chemistry
Gaurav Vishwakarma, Aditya Sonpal, Johannes Hachmann
Topics & Concepts
BenchmarkingQuality (philosophy)Computer scienceChemistryMachine learningManagement scienceData scienceEngineeringEpistemologyEconomicsPhilosophyManagementComputational Drug Discovery MethodsMachine Learning in Materials ScienceMetabolomics and Mass Spectrometry Studies