2021 Annual Meeting

Session: Applications of Data Science in Catalysis and Reaction Engineering I

Chair

Zachary Ulissi, Carnegie Mellon University

Co-Chairs

Presentations

03:30 PM

(8a) Understanding Barrierless Adsorption in Electro-Catalytic Systems Using Accelerated Transition Path Sampling
Andrew A. Peterson, Mayank Agrawal, Adam P. Willard

03:48 PM

(8b) Methods and Applications of Ex-Machina Molecular Dynamics to Catalytic Processes
Boris Kozinsky

04:06 PM

(8c) Statistical Models for Predicting Oil Composition from Hydrothermal Liquefaction of Biomass
Seshasayee Mahadevan Subramanya, Nicholas Rios, Abbey J. Kollar, Rachel Stofanak, Katherine Maloney, Kayley. E Waltz, Chinmayee Rane, Sandeep Endluri, Phillip E. Savage

04:24 PM

(8d) A Big Data Approach to Predict the Kinetics of Organic Chemistry Reactions
Stephanie Valleau

04:42 PM

(8e) Uncertainty Quantification of Catalyst Structure Effects on Kinetics
Dionisios Vlachos, Xue Zong

05:00 PM

(8f) Open Catalyst Project: Advancements and Challenges in Building a Flexible Machine Learning Potential
Lowik Chanussot, Siddharth Goyal, Muhammed Shuaibi, Thibaut Lavril, Abhishek Das, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi

05:18 PM

(8g) Machine Learning Accelerated Scale-up for Microporous Materials
Di Du, Preeti Kamakoti, Anna Ivashko, Stuart L. Soled

05:36 PM

(8h) Physics-Informed Neural Networks for Kinetic Parameter Estimation and Uncertainty Quantification
Gabriel Gusmão, Andrew Medford, Matthew Ross Kunz, Shashwati da Cunha, Adhika Retnanto