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physics.chem-ph2026
Controlling the phase behaviour of ultraconfined water via bilayer graphene stacking
Yixuan Pu, Benjamin X. Shi, Pavan Ravindra +3
Water confined within nanoscale capillaries exhibits phase behaviour and transport properties that differ substantially from bulk, and these effects are commonly interpreted as con…
physics.chem-ph2026
Distilling first-principles accuracy into compact machine learning potentials for condensed-phase chemistry
Sijia Chen, Niamh O'Neill, Benjamin X. Shi +1
Accurate machine learning interatomic potentials (MLIPs) have made first-principles-quality potential energy surfaces increasingly accessible for condensed-phase chemistry, but the…
physics.chem-ph2025
The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
Mikołaj J. Gawkowski, Mingjia Li, Benjamin X. Shi +1
Training machine learning interatomic potentials (MLIPs) on total energies of molecular clusters using differential or transfer learning is becoming a popular route to extend the a…