Machine Learning – Light and Molecules

Organic photodevices

Shedding Light on Pyrene Excimers

TD-DFT and Machine Learning together decipher the competition between thermal relaxation and photoemission.

By Mario Barbatti, 6 months ago

Methods and Software

Software ecosystem for surface hopping in Python

Quantum mechanical and machine learning dynamics with MLatom

By Mario Barbatti, 11 monthsJune 5, 2024 ago

Methods and Software

MLatom 3!

A new version of Dral’s MLatom has been released.

By Mario Barbatti, 1 yearJanuary 31, 2024 ago

Methods and Software

Machine Learning for Nuclear Ensembles

Machine learning enables high-precision spectrum simulations.

By Mario Barbatti, 5 years ago

Methods and Software

Nonadiabatic Dynamics with Machine Learning

Machine learning can reduce dynamics cost by a factor of ten.

By Mario Barbatti, 7 yearsSeptember 14, 2018 ago