By Posted on Posted in Method Development Tagged with , ,

The work “Physics-Informed Neural Networks and Beyond: Enforcing Physical Constraints in Quantum Dissipative Dynamics” performed in collaboration of Professor Pavlo O. Dral (Xiamen University) and Assistant Professor Arif Ullah (Anhui University) was published in Digital Discovery. In this blog, Arif Ullah highlights this …

Physically-consistent quantum dissipative dynamics simulations with neural networks Read more »

By Posted on Posted in Electronic Structure Calculations, Machine Learning in Chemistry, Method Development, News Tagged with , , ,

XACS team in collaboration with Mario Barbatti and groups in Warsaw University and Zhejiang lab has recently published a paper in JCTC about the versatile Python implementation of surface-hopping dynamics. This implementation is based on a powerful MLatom ecosystem for …

JCTC: Surface hopping dynamics with QM and ML methods Read more »

By Posted on Posted in Machine Learning in Chemistry, Method Development Tagged with , , , ,

A machine learning potential with low error in the potential energies does not guarantee good performance for the simulations. One of the reasons is that it is hard to train machine learning potentials with balanced descriptions of different PES regions, …

JPCL | Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Read more »

By Posted on Posted in Machine Learning in Chemistry, Method Development, News, Semiempirical Methods Tagged with , , , , , , ,

MLatom@XACS makes AI-enhanced computational chemistry more accessible and supports both ground- and excited-state simulations with quantum mechanical methods, machine learning, and their combinations. We are happy to announce that we will release the new upgraded version of MLatom 3.3.0 that …

Surface hopping dynamics with MLatom is coming: Join online broadcast! Read more »

By Posted on Posted in Machine Learning in Chemistry, Method Development Tagged with , , , ,

My review ‘AI in computational chemistry through the lens of a decade-long journey’ was published open access as an invited Feature Article in Chemical Communication. It gives a perspective on the progress of AI tools in computational chemistry through the …

Chem. Commun. Feature Article: “AI in computational chemistry through the lens of a decade-long journey” Read more »