Paper Bao-Xin Xue, Mario Barbatti*, Pavlo O. Dral*, Machine Learning for Absorption Cross Sections, J. Phys. Chem. A 2020, 124, 7199–7210. DOI: 10.1021/acs.jpca.0c05310.Preprint on ChemRxiv, DOI: 10.26434/chemrxiv.12594191. In brief ML-NEA can boost the calculation speed and increase precision of absorption cross-section ML-NEA makes approach less empirical by …
My book chapter shows in a tutorial way how to use machine learning to assist quantum chemistry research.
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.
My perspective on the state-of-the-art of machine learning in quantum chemistry and outlook for future developments was published in J. Phys. Chem. Lett.
The mathematical and implementation details of the techniques available in MLatom: A Package for Atomistic Simulations with Machine Learning are reported.