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…JHU) CFID compositional descriptors (1314-dim, molar-fraction weighted) with LightGBM regressor. Test MAE = 0.1694 eV/atom on SSUB dataset. Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
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Summary
get_chem_only_descriptors)n_estimators=1170,learning_rate=0.15,num_leaves=273)Files added
contributions/jborr/AI-SinglePropertyPrediction-formula_energy-ssub-test-mae.csv.zipcontributions/jborr/metadata.jsoncontributions/jborr/run.shBenchmark
Dataset: SSUB (SGTE Solid SUBstances, 1726 samples)
Official train/test split: 1381 / 345
Reference: Choudhary & Tavazza, npj Comput. Mater. 6, 64 (2020)
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