Advances in atomic, molecular, and optical physics techniques allowed the cooling of simple
molecules down to the ultracold regime (1 mK) and opened opportunities to study chemical …

Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …

In this Perspective, we review recent advances in constructing high-fidelity potential energy
surfaces (PESs) from discrete ab initio points, using machine learning tools. Such PESs …

In many chemical reactions, the transformation from reactants to products is mediated by
transient intermediate complexes. For gas-phase reactions involving molecules with a few …

Collisional complexes, which are formed as intermediate states in molecular collisions, are
typically short-lived and decay within picoseconds. However, in ultracold collisions involving …

The lifetime of nonreactive ultracold bialkali gases was conjectured to be limited by sticky
collisions amplifying three-body loss. We show that the sticking times were previously …

Ultracold polyatomic molecules offer opportunities in cold chemistry,, precision
measurements and quantum information processing,, because of their rich internal structure …

This article discusses applications of Bayesian machine learning for quantum molecular
dynamics. One particular formulation of quantum dynamics advocated here is in the form of …

We propose a machine learning (ML)-based strategy for an inexpensive calculation of
excitonic properties of light-harvesting complexes (LHCs). The strategy uses classical …

We introduce a free and open-source software package (PES-Learn) which largely
automates the process of producing high-quality machine learning models of molecular …