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Publications
Proceedings
2021 Annual Meeting
Topical Conference: Applications of Data Science to Molecules and Materials
Applications of Data Science in Catalysis and Reaction Engineering I
2021 Annual Meeting
Session: Applications of Data Science in Catalysis and Reaction Engineering I
Chair
Ulissi, Z.
, Carnegie Mellon University
Co-Chairs
Goldsmith, B.
Senftle, T.
Presentations
03:30 PM
(8a) Understanding Barrierless Adsorption in Electro-Catalytic Systems Using Accelerated Transition Path Sampling
Peterson, A. A.
,
Agrawal, M.
,
Willard, A. P.
03:48 PM
(8b) Methods and Applications of Ex-Machina Molecular Dynamics to Catalytic Processes
Kozinsky, B.
04:06 PM
(8c) Statistical Models for Predicting Oil Composition from Hydrothermal Liquefaction of Biomass
Mahadevan Subramanya, S.
,
Rios, N.
,
Kollar, A. J.
,
Stofanak, R.
,
Maloney, K.
,
Waltz, K. E.
,
Rane, C.
,
Endluri, S.
,
Savage, P. E.
04:24 PM
(8d) A Big Data Approach to Predict the Kinetics of Organic Chemistry Reactions
Valleau, S.
04:42 PM
(8e) Uncertainty Quantification of Catalyst Structure Effects on Kinetics
Vlachos, D.
,
Zong, X.
05:00 PM
(8f) Open Catalyst Project: Advancements and Challenges in Building a Flexible Machine Learning Potential
Chanussot, L.
,
Goyal, S.
,
Shuaibi, M.
,
Lavril, T.
,
Das, A.
,
Riviere, M.
,
Tran, K.
,
Heras-Domingo, J.
,
Ho, C.
,
Hu, W.
,
Palizhati, A.
,
Sriram, A.
,
Wood, B.
,
Yoon, J.
,
Parikh, D.
,
Zitnick, C. L.
,
Ulissi, Z.
05:18 PM
(8g) Machine Learning Accelerated Scale-up for Microporous Materials
Du, D.
,
Kamakoti, P.
,
Ivashko, A.
,
Soled, S. L.
05:36 PM
(8h) Physics-Informed Neural Networks for Kinetic Parameter Estimation and Uncertainty Quantification
Gusmão, G.
,
Medford, A.
,
Kunz, M. R.
,
da Cunha, S.
,
Retnanto, A.