Skip to main content
Toggle main menu visibility
Menu
Join
Sign In
Communities
Membership
Events
Publications
Learning & Careers
AIChE Home
About
Contact AIChE
Leadership
Events
Communities
Membership
Learning & Careers
Publications
Careers at AIChE
Equity, Diversity, Inclusion
Giving
Students
Young Professionals
Operating councils
Local Sections
Committees
Awards
Communities
Membership
Events
Publications
Learning & Careers
Toggle site search visibility
Sign In
Join
Breadcrumb
Home
Publications
Proceedings
2022 Annual Meeting
Catalysis and Reaction Engineering Division
Data Science & Machine Learning Approaches to Catalysis II: AI-Accelerated Modeling of Catalysts and Materials
2022 Annual Meeting
Session: Data Science & Machine Learning Approaches to Catalysis II: AI-Accelerated Modeling of Catalysts and Materials
Chair
Ulissi, Z.
, Carnegie Mellon University
Co-Chair
Goeltl, F.
, The University of Arizona
Presentations
12:30 PM
(477a) AI-Accelerated Materials Modeling for Catalyst Discovery
Artrith, N.
01:06 PM
(477b) Finding Needles in a Haystack: Sifting through 16M Catalysts for Optimal Methane-to-Methanol Catalyst Design Under Weak Thermodynamic Scaling
Nandy, A.
,
Kulik, H.
01:24 PM
(477c) Finetuna: Fine-Tuning Accelerated Molecular Simulations
Musielewicz, J.
,
Ulissi, Z.
,
Tian, T.
,
Wang, X.
01:42 PM
(477d) Investigations of Electric Field Effects on Catalysis: A Combination of Deep Learning Models and Multi-Scale Simulations
Che, F.
,
Wan, M.
,
Liu, H.
,
Yue, H.
02:00 PM
(477e) Machine Learning Predictions of Novel Ammonia Synthesis Catalysts Using Experimental and Literature Data
Jayarathna, W. A. R.
,
Lauterbach, J.
02:18 PM
(477f) Integrating Experimental and Theoretical Data for High Quality Predictions of Electrocatalytic Performance
Deo, S.
,
Kreider, M.
,
Burke Stevens, M.
,
Winther, K.
,
Voss, J.
,
Abild-Pedersen, F.
,
Jaramillo, T.
02:36 PM
(477g) First-Principles Analysis of the Ammonia Decomposition Reaction on High Entropy Alloycatalysts
Cakir, Z.
,
Hu, L.
,
Wang, C.
,
Greeley, J.