2 papers
physics.chem-ph2024
All-in-one foundational models learning across quantum chemical levels
Yuxinxin Chen, Pavlo O. Dral
Machine learning (ML) potentials typically target a single quantum chemical (QC) level while the ML models developed for multi-fidelity learning have not been shown to provide scal…
physics.chem-ph2024
Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials
Arif Ullah, Yuxinxin Chen, Pavlo O. Dral
The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viab…