JPCL | Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training
A machine learning potential with low error in the potential energies does not guarantee good performance …
Author: Fuchun Ge
WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets
Our work published in Scientific Data presents the WS22 database, which contains 10 flexible organic molecules …
Explaining and Predicting Two-Photon Absorption with Machine Learning
Materials can simultaneously absorb not just one but two photons and molecules with strong two-photon absorption …
Explaining and Predicting Two-Photon Absorption with Machine Learning Read more →
Which Machine Learning Potential to Choose?
Lost in the sea of all machine learning potentials? Our overview and recommendations based on balanced …