Recently, we published a paper in JCTC about the end-to-end physics-informed active learning with data-efficient construction of machine …
JCTC: Physics-informed active learning for accelerating quantum chemical simulations Read more →
The capabilities of MLatom 3 are described in the paper published in the J. Chem. Theory …
MLatom 3 for AI-enhanced computational chemistry: JCTC paper and online tutorial Read more →
We improved (p)KREG models for an accurate representation of molecular potential energy surfaces (PESs) by including …
(p)KREG Models for Accurate Molecular Potential Energy Surfaces Read more →
Mario Barbatti, his group and collaborators published an update on Newton-X – a popular open-source platform…
We have introduced two new NDDO-based semiempirical quantum-chemical methods ODM2 and ODM3, which are more consistent …
What is the best semiempirical method to use for your system? Find out in the most …
Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.
In our recent study, we propose using machine learning (ML) to correct differences in properties calculated …
We propose using machine learning (ML) for improving semiempirical Hamiltonian. Given sufficiently large training set ML …