A hybrid LLM-plus-physics-simulation framework generates synthesis routes for niobium oxides and finds that LLM implicit priors produce more viable plans than classical path-planning algorithms in computational tests.
pycalphad: CALPHAD-based Computational Thermodynamics in Python
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Implements thermodynamic models for pure elements from 0 K in PyCalphad and ESPEI, remodeling 41 elements with MCMC uncertainty quantification to support improved CALPHAD descriptions.
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