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Data-Driven Prediction of NaCl-Type Entropy-Stabilized Oxide Compositions from First-Principles and Supervised Learning
Sebastien Junier, Celine Barreteau, David Berardan +2
Entropy-stabilized oxides (ESOs) open access to vast multicomponent compositional spaces, but identifying promising candidates remains challenging because of the large number of po…
Machine-Learning-Compatible CALPHAD-type Optimization from Phase Equilibria by Auto-differentiation
Wenhao Zhang, Jean-Claude Crivello, Yusuke Matsuoka +2
To accurately determine phase boundaries and phase transitions, thermodynamic models that describe phase free energies often have to be optimized based on experimentally observed p…
Finetuning-Free Diffusion Model with Adaptive Constraint Guidance for Inorganic Crystal Structure Generation
Auguste de Lambilly, Vladimir Baturin, David Portehault +4
Generative diffusion models have emerged as powerful tools for the discovery of inorganic crystal structures, yet steering their sampling process toward user-defined physical and c…