原创力文档人工智能论文20220716 2022PhD CMU Deep Learning Methods for Catalyst Surface and Interface Structure Analysis.pdfVIP
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DeepLearningMethodsforCatalyst
SurfaceandInterfaceStructureAnalysis
Submittedinpartialfulfillmentoftherequirementsfor
thedegreeof
DoctorofPhilosophy
in
DepartmentofChemicalEngineering
JunwoongYoon
B.S.ChemicalEngineering,UniversityofCalifornia,Berkeley
M.S.MachineLearning,CarnegieMellonUniversity
CarnegieMellonUniversity
Pittsburgh,PA
May2022
©JunwoongYoon,2022Allrightsreserved.
Abstract
Theincreaseinglobalenergydemandandraisedenvironmentalcon-
cernshavemotivatedthedesignofnovelmaterialsforenergy-relatedap-
plications.However,thedesignofever-complicatingmaterialsforemerg-
ingenergytechnologiesiscurrentlybottleneckedbylimitedresourcesto
understandcomplexsurfaceandinterfacestructuresandpropertyrela-
tionships.Inthefirstpartofthisthesis,wedevelopatandemframework
thatcombinesamolecularthermodynamictheoryandmoleculardynam-
icssimulationsinanattempttoinvestigatesolidinterfacialphenomena
andtodiscusshowdeeplearningmethodscanimprovetheframeworkas
anextstep.Inthesecondpart,wedevelopasetofdeeplearningmeth-
odsthatsolvevariousmaterialsandcatalystdesignproblemsincluding
property,structure,andstabilityanalysis.Wepresentagraphneural
networksarchitecturetolearntheoptimalrepresentationsofheteroge-
neouscatalysissystemsfortheaccuratepredictionofadsorption/binding
energies.Thenweextendedtheapproachtoapproximateground-state
structuresofthecatalysissystemsbyincorporatingdifferentiableopti-
mizationmethodsintothegraphneuralnetwor
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