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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.

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.

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.

Protected: WFTCPC2020 poster download link
Machine Learning for Absorption Cross Sections
Investigation of Application Potential of Diazapentacene Derivatives in Organic Field-Effect Transistors
Chapter on Machine Learning in Quantum Chemistry in a Tutorial Way
Theory Untangles Fascinating Properties of Spiro-Compounds

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