Machine learning-enhanced material dynamics simulations using generative methods integrated with experimental data for applications in Energy and Drug Discovery

Alessio Gagliardi, Gohar Ali Siddiqui, Ioannis Kouroudis, Angela Casini

Keywords: Metadynamics, Temporal Fusion Transformers, Collective variables, kinetic Monte Carlo, Molecular Dynamics

TL;DR: Use of Temporal Fusion Transformers to accelerate material numerical simulations for energy and medical applications.

Confirmation Of Submission Requirements: I submit an abstract. It uses the template provided on the submission page and is no longer than 2 pages.

Submission Number: 164