Interpretable machine learning as a tool for scientific discovery in chemistry
Richard Dybowski
Abstract
There has been an upsurge of interest in applying machine learning to chemistry, and impressive predictive accuracies have been achieved, but this has been done without providing any insight into what has been learnt from the training data.
Topics & Concepts
ChemistryArtificial intelligenceMachine learningComputer scienceComputational Drug Discovery MethodsMachine Learning in Materials ScienceMetabolomics and Mass Spectrometry Studies