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 »

I have presented on March 20, 2024, the ongoing journey towards making excited-state simulations more accessible with the help of AI/ML. The video recordings and abstract of my talk at VISTA are now available online. About VISTA The bi-weekly seminar …

VISTA: Towards more accessible excited-state simulations with AI Read more »

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 »

MLatom@XACS is a powerful tool for training and using machine learning potentials. It supports a wide variety of representative potentials. These potentials include: You can train and optimize the hyperparameters of these machine learning potentials using flexible options. We also …

Training and using machine learning potentials with MLatom@XACS Read more »

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 »

AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra. We have developed a robust protocol and demonstrated its feasibility for calculating stimulated emission contributions in transient absorption pump–probe and 2D electronic spectra of pyrazine. …

Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra Read more »

Our editorial on the Special Topic “Modern semiempirical methods” was published in JCP. We overview contributions and overview the trends in the development and applications of semiempirical quantum mechanical methods. The contributions include improvements in the formalism of the method …

Editorial on the Special Topic “Modern semiempirical methods” published in JCP Read more »