Learning to Make Chemical Predictions: The Interplay of Feature Representation, Data, and Machine Learning Methods
Mojtaba Haghighatlari, Jie Li, Farnaz Heidar‐Zadeh, Yuchen Liu, Xingyi Guan, Teresa Head‐Gordon
Topics & Concepts
Machine learningArtificial intelligenceComputer scienceProperty (philosophy)Chemical spaceFeature (linguistics)Representation (politics)Perspective (graphical)Kernel (algebra)Kernel methodFeature learningFocus (optics)Feature vectorRandom forestSupport vector machineMathematicsChemistryDrug discoveryLinguisticsPhysicsOpticsPoliticsPhilosophyLawPolitical scienceCombinatoricsEpistemologyBiochemistryComputational Drug Discovery MethodsMachine Learning in Materials ScienceMetabolomics and Mass Spectrometry Studies