Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS
Gary Tom, Riley J. Hickman, Aniket Zinzuwadia, Afshan Mohajeri, Benjamín Sánchez-Lengeling, Alán Aspuru‐Guzik
Abstract
A toolkit for the study of the calibration, performance, and generalizability of probabilistic models and molecular featurizations for low-data chemical datasets.
Topics & Concepts
Generalizability theoryProbabilistic logicCalibrationComputer scienceStatistical modelArtificial intelligenceData miningMachine learningStatisticsMathematicsComputational Drug Discovery MethodsMetabolomics and Mass Spectrometry StudiesAnalytical Chemistry and Chromatography