Quantum machine learning using atom-in-molecule-based fragments selected on the fly
Bing Huang, O. Anatole von Lilienfeld
Topics & Concepts
ChemistryChemical spaceMoleculeQuantum chemistryTransferabilityAtom (system on chip)QuantumChemical physicsNanotechnologyComputational chemistryBiological systemMachine learningComputer scienceQuantum mechanicsDrug discoveryPhysicsSupramolecular chemistryBiochemistryLogitEmbedded systemMaterials scienceOrganic chemistryBiologyMachine Learning in Materials ScienceMass Spectrometry Techniques and ApplicationsComputational Drug Discovery Methods