Digital Discovery • Vol 4 • No 7
PAL – parallel active learning for machine-learned potentials
January 2025 • Chen Zhou, Marlen Neubert, Y. Koide, Yumeng Zhang, Van‐Quan Vuong, Tobias Schlöder, Stefanie Dehnen, Pascal Friederich
An automated, modular, and parallel active learning (PAL) library that integrates AL tasks and manages their execution and communication on shared- and distributed-memory systems using the Message Passing Interface (MPI).