2 papers
cond-mat.stat-mech2026
AI estimation of partition functions with the PULSE method for the thermodynamic properties of disordered compounds
Baptiste Bernard, Luca Messina, Eiji Kawasaki +1
Predicting the thermodynamic properties of chemically disordered materials is constrained by the combinatorial growth of possible atomic configurations, which makes conventional sa…
cond-mat.mtrl-sci2024
Targeting the partition function of chemically disordered materials with a generative approach based on inverse variational autoencoders
Maciej J. Karcz, Luca Messina, Eiji Kawasaki +1
Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo…