219 Applications of Data Science in Catalysis and Reaction Engineering III

Tuesday, November 17, 2020: 8:00 AM - 9:00 AM
Applications of Data Science to Molecules and Materials (T3) (PreRecorded+)

Description:
TBD

Sponsor:
Applications of Data Science to Molecules and Materials
Co-Sponsor(s):
Catalysis and Reaction Engineering Division (20), Information Management and Intelligent Systems (10E)
Chair:
Zachary Ulissi Email: zulissi@andrew.cmu.edu
Co-chairs:
Bryan R. Goldsmith Email: bgoldsm@umich.edu
Thomas P. Senftle Email: tsenftle@rice.edu


(219a) Finding Optimal Reaction Routes in Chemical Reaction Networks
Jana M. Weber, Zhen Guo, Pietro Liò and Alexei A. Lapkin


(219b) Kinexns (Kinetics of Reactions): an Open Source Python Package for Chemical Kinetic Modeling
Chowdhury Ashraf and Jim Pfaendtner


(219c) Artificial Intelligence with Microreactors for the Activity and Mechanism of a Zirconocene-Catalyzed Olefin Polymerization
Benjamin Rizkin and Ryan L. Hartman


(219d) Meso-Kinetic Transient Optimization Via Machine Learning
M. Ross Kunz, Rakesh Batchu, Yixiao Wang, Adam Yonge, Andrew Medford, Zongtang Fang, Denis Constales, Gregory Yablonsky and Rebecca Fushimi


(219e) Improving Microkinetic Models of Catalytic Reactions Using Machine Learning
Srinivas Rangarajan and Huijie Tian


(219h) Characterizing Complex Solvent Environments in Acid-Catalyzed Reactions Using Molecular Dynamics Simulations and 3D Convolutional Neural Nets
Shengli Jiang, Alex K. Chew, Weiqi Zhang, Reid C. Van Lehn and Victor M. Zavala


(513cd) A Data Driven Investigation of Catalytic Upgrading of Ethane to Ethylene over Ga/Al2O3
Maximilian R. Cohen, Weiqi Chen and Dionisios G. Vlachos
See more of this Group/Topical: Topical Conference: Applications of Data Science to Molecules and Materials
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