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, 2 days ago

Methods and Software

Software ecosystem for surface hopping in Python

Quantum mechanical and machine learning dynamics with MLatom

By Mario Barbatti, 5 monthsJune 5, 2024 ago

Methods and Software

MLatom 3!

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

By Mario Barbatti, 10 monthsJanuary 31, 2024 ago

Methods and Software

Machine Learning for Nuclear Ensembles

Machine learning enables high-precision spectrum simulations.

By Mario Barbatti, 4 years ago

Methods and Software

Nonadiabatic Dynamics with Machine Learning

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

By Mario Barbatti, 6 yearsSeptember 14, 2018 ago