Sep 2026· Zenodo (CERN European Organization for Nuclear Research)· 2 references
Abstract
ThermoDiff-PCM is a reproducibility package for physics-guided transfer diffusion applied to the inverse design of protic organic salt phase-change materials. The archive contains curated PCM development and locked validation tables, preprocessing and modeling scripts, trained checkpoints, leakage-control documentation, external inverse-retrieval results, statistical tests, manuscript figures, and chemically refined expanded-space candidate rankings. The PCM-specific development set contains 69 protic organic salts, with 7 additional experimentally evaluated salts retained as a locked unseen-combination validation set. Auxiliary ionic-liquid melting-point data were used for leakage-controlled transfer pretraining after removal of exact PCM/external pair overlaps. Generated candidates are computational priorities and should not be interpreted as experimentally validated discoveries.
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