2024 AIChE Annual Meeting

Session: Data Science and ML Approaches to Catalysis II: Surrogates, Bayesian Optimization, Microkinetics

Chair

Zhang, R., Clariant

Co-Chair

Szilvasi, T., University of Alabama

Presentations

12:30 PM

(306a) Virtual Pareto-Front Mapping of Transition Metal-Catalyzed Gas-Liquid Reactions

12:48 PM

(306b) Surrogate Optimization of Liquid Organic Hydrogen Carrier Processes

01:06 PM

(306c) Leveraging Small Data for Faster and Better Catalysis

01:24 PM

(306d) Resolving Coverage Dependence By Combining Automated Quantum Chemistry Workflows with Interpretable Machine Learning

01:42 PM

(306e) Microkinetic Modeling and Design of Catalytic Materials with Fine-Tuned Machine-Learning Interatomic Potentials

02:00 PM

(306f) Machine Learning Enhancements to Transient Kinetic Models

02:18 PM

(306g) Automated Discovery of the Smallest Feasible Reaction Mechanism

02:36 PM

(306h) Discovering Equations for Acid/Base Interactions Using Symbolic Regression