2 papers
cond-mat.stat-mech2026
Thermodynamic properties of chemically disordered compounds via AI-driven estimation of partition function with the PULSE method
Baptiste Bernard, Luca Messina, Eiji Kawasaki +1
In this article, we present an improved version of the PULSE method (Partition function Unsupervised Learning Sampling and Evaluation) for estimating the thermodynamic properties o…
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…