2020 Virtual AIChE Annual Meeting

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

Chair

Ulissi, Z., Carnegie Mellon University

Co-Chairs

Presentations

08:00 AM

(106a) Molecular Design Blueprints: Catalysts and Principles from New Simulation and Machine Learning Tools
Kulik, H., Nandy, A., Harper, D., Taylor, M., Duan, C., Liu, F., Arunachalam, N., Janet, J. P.

08:15 AM

(106b) Machine Learning Quantum Tunneling in the Kinetics of Chemical Reactions
Valleau, S.

08:30 AM

(106c) Improved Catalyst Design and Performance through Application of Machine Learning Algorithms
Agblevor, F., Achenie, L.

08:45 AM

(106d) Improving the Reusability of Machine Learning Models for Materials
Montemore, M., Kayode, G., Nwaokorie, C.

09:00 AM

(106e) The Open Catalyst Project Dataset
Ulissi, Z., Yoon, J., Tran, K., Shuaibi, M., Palizhati, A., Heras-Domingo, J., Das, A., Parikh, D., Chanussot, L., Goyal, S., Ho, C., Lavril, T., Riviere, M., Zitnick, C. L.

09:15 AM

(106f) Active-Learning Framework for the Discovery of Novel Materials for Catalysis
Winther, K. T., Flores, R., Jain, A., Bajdich, M., Bligaard, T.

09:30 AM

(106g) Identifying Interaction Trends between Single Metal Atoms and Modified MgO(100) Supports with Statistical Learning
Liu, C. Y., Zhang, S., Martinez, D., Li, M., Senftle, T.

09:45 AM

(106h) How to Fix Some of Our Errors Via Data Science
Vlachos, D.