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Tag: delta-learning

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

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

hML: Hierarchical Machine Learning for PESs

By Pavlo Dral Posted on May 28, 2020 Posted in Machine Learning in Chemistry Tagged with delta-learning, hML, J. Chem. Phys., ML, MLatom, publications

We introduced hierarchical machine learning (hML) approach for building highly accurate potential energy surfaces from multiple Δ-ML models, each trained on semi-automatically defined training points.

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