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MIT researchers devised a machine-learning-based method to investigate how materials behave at their surfaces. The approach could help in developing compounds or alloys for use as catalysts, semiconductors, or battery components.

Lin liJames damewoodReisel millanUs department of defenseInstitute of chemical technologyUs national science foundationLincoln laboratoryUs airNature computational scienceBilge yildizAutomatic surface reconstructionJaclyn lunger phdFlagship pioneeringChemical technologyRafael gómez bombarelliIaochen du