Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session D18: AI and ML in Monte Carlo and molecular dynamics simulations
3:00 PM–5:48 PM,
Monday, March 4, 2024
Room: M100I
Sponsoring
Unit:
GDS
Chair: Shashank Misra, Sandia National Laboratories
Abstract: D18.00010 : Machine Learning Models for Partition Functions: Predicting Thermodynamic Properties and Exploring Transition Pathways*
5:36 PM–5:48 PM
Presenter:
Caroline Desgranges
(University of Massachusetts Lowell)
Authors:
Caroline Desgranges
(University of Massachusetts Lowell)
Jerome Delhommelle
(University of Massachusetts, Lowell)
We demonstrated the accuracy and reliability of our ML models by showing their ability to predict thermodynamic properties for single-component systems, mixtures, and confined fluids. Additionally, we showed that our model could be used to create reaction coordinates for exploring phase transition pathways.
*Partial funding for this research was provided by NSF through award CHE-2240526
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