Here, we propose the all-in-one (AIO) ANI model, which is able to handle an arbitrary number of QC levels.

Recently, we published a paper in JOC about the surprising dynamics phenomena in the Diels–Alder reaction of fullerene C60.

AIQM2 is the long-awaited successor of the highly successful AIQM1.

Physics-Informed Neural Networks and Beyond: Enforcing Physical Constraints in Quantum Dissipative Dynamics

It shortens molecular simulation time to a couple of days which could have taken weeks of pure quantum chemical calculations.