Simulation of large molecular systems with electronically-derived forces. - Jony Castangna; Fausto Martelli; Kirk E. Jordan; Jason Crain (Comput. Phys. Commun., 2021)

A Hybrid Swarm Intelligence Algorithm for Compute Cluster Selection Using Bee Colony Optimization with Random Sampling. - Robert Tracey; Mobayode O. Akinsolu; Vadim V. Elisseev; Fausto Martelli; Yuriy Vagapov; Sultan Shoaib (COINS, 2024)

Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks. - Fabian L. Thiemann; Thiago Reschützegger; Massimiliano Esposito; Tseden Taddese; Juan D. Olarte-Plata; Fausto Martelli (CoRR, 2025)