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Home › Posts tagged nonadiabatic dynamics

Tag: nonadiabatic dynamics

Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way

By Pavlo Dral Posted on September 22, 2020 Posted in Machine Learning in Chemistry, News No Comments

My book chapter shows in a tutorial way how to use machine learning to assist quantum chemistry research.

Tagged with: book chapter, delta-learning, ML, MLatom, nonadiabatic dynamics, publications, SQC, tutorial

Nonadiabatic Dynamics with Deep Learning

By Pavlo Dral Posted on November 15, 2018 Posted in Machine Learning in Chemistry No Comments

We demonstrate that deep learning can be used to perform pure machine learning nonadiabatic excited-state dynamics of molecular systems.

Tagged with: excited states, J. Phys. Chem. Lett., ML, nonadiabatic dynamics

Machine Learning Accelerates Excited-State Dynamics

By Pavlo Dral Posted on September 14, 2018 Posted in Machine Learning in Chemistry, News 2 Comments

Machine learning paves the way for massive simulations of nonadiabatic excited-state molecular dynamics.

Tagged with: excited states, J. Phys. Chem. Lett., ML, nonadiabatic dynamics

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