Khachik Sargsyan
Khachik Sargsyan
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Machine Learning for PES Approximation
Khachik Sargsyan
PDF
Abstract
Date
Oct 3, 2018
Event
Exascale Catalytic Chemistry All-Hands Meeting
Location
Sandia National Laboratories, Livermore, CA
neural-networks
computational-chemistry
Related
Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties
Configuration Space Integration for Adsorbate Partition Functions: The Effect of Anharmonicity on the Thermophysical Properties of CO–Pt(111) and CH3OH–Cu(111)
Importance Sampling within Configuration Space Integration for Adsorbate Thermophysical Properties: A Case Study for CH3/Ni(111)
Machine Learning for Potential Energy Surface Approximation
Minima-preserving neural network (MPNN) for potential energy surface approximation
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