Human- and machine-centred designs of molecules and materials for sustainability and decarbonization
Jiayu Peng, Daniel Schwalbe‐Koda, Karthik Akkiraju, Tian Xie, Livia Giordano, Yang Yu, C. John Eom, Jaclyn R. Lunger, Daniel J. Zheng, Reshma R. Rao, Sokseiha Muy, Jeffrey C. Grossman, Karsten Reuter, Rafael Gómez‐Bombarelli, Yang Shao‐Horn
Topics & Concepts
Computer scienceWorkflowChemical spaceThroughputData scienceIntuitionArtificial intelligenceMachine learningDrug discoveryCognitive scienceDatabaseTelecommunicationsPsychologyBioinformaticsWirelessBiologyMachine Learning in Materials ScienceComputational Drug Discovery MethodsCatalysis and Oxidation Reactions