2 papers
physics.chem-ph2024
Recurrent Neural Networks for Prediction of Electronic Excitation Dynamics
Ethan P. Shapera, Cheng-Wei Lee
We demonstrate a machine learning based approach which can learn the time-dependent electronic excitation dynamics of small molecules subjected to ion irradiation. Ensembles of rec…
cond-mat.mtrl-sci2024
Machine learning assisted prediction of organic salt structure properties
Ethan P. Shapera, Dejan-Krešimir Bučar, Rohit P. Prasankumar +1
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph sin…