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Publications
Proceedings
2020 Virtual AIChE Annual Meeting
Topical Conference: Applications of Data Science to Molecules and Materials
Applications of Data Science in Catalysis and Reaction Engineering I
2020 Virtual AIChE Annual Meeting
Session: Applications of Data Science in Catalysis and Reaction Engineering I
Chair
Ulissi, Z.
, Carnegie Mellon University
Co-Chairs
Goldsmith, B.
Senftle, T.
Presentations
08:00 AM
(45a) Discovery of Light-Driven Hydrogen Evolution Catalysts Using High Throughput Simulation, Experiments and Machine Learning
Kitchin, J.
,
Ulissi, Z.
,
Millstone, J. E.
,
Bernhard, S.
08:15 AM
(45b) High Throughput Screening of Alloy Structures for Propane Dehydrogenation Reaction
Seemakurthi, R. R.
,
Deshpande, S.
,
Xu, Y.
,
Ribeiro, F. H.
,
Miller, J. T.
,
Greeley, J.
08:30 AM
(45c) Theory-Guided, Interpretable Machine Learning Finds Predictive Geometric Structure-Property Relationships for Chemisorption on Alloys
Esterhuizen, J.
,
Goldsmith, B.
,
Linic, S.
08:45 AM
(45d) Trends in Catalyst Stability and Reactivity: Extracting Physical Insights Using Simple Data-Driven Approaches
Choksi, T.
,
Greeley, J.
,
Majumdar, P.
,
Streibel, V.
,
Abild-Pedersen, F.
,
Rekhi, L.
09:00 AM
(45e) Orienteering in an Uncharted Chemical Space: Searching for an Optimal Bimetallic Nanocatalyst
Dean, J.
,
Mpourmpakis, G.
09:15 AM
(45f) Physics Informed Machine Learning of Chemisorption at Metal Surfaces
Wang, S. H.
,
Xin, H.
,
Wang, S.
,
Omidvar, N.
,
Achenie, L.
09:30 AM
(45g) Improved Catalyst Predictions with Machine Learning Coupled Alchemical Perturbation Density Functional Theory
Saravanan, K.
,
Griego, C.
,
Zhao, L.
,
Keith, J.