JPCL – MLatom

JPCL | Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training

By Pavlo Dral Posted on April 17, 2024 Posted in News No Comments Tagged with JPCL, ML, MLatom, MLP, publication

A machine learning potential with low error in the potential energies does not guarantee good performance for the simulations. One of the reasons is that it is hard to train machine learning potentials with balanced descriptions of different PES regions, …

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Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra

By Pavlo Dral Posted on February 28, 2024 Posted in News No Comments Tagged with excited states, JPCL, ML, MLatom, publication, spectra

AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra. We have developed a robust protocol and demonstrated its feasibility for calculating stimulated emission contributions in transient absorption pump–probe and 2D electronic spectra of pyrazine. …

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Tag: JPCL

JPCL | Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training

Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra