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Data for: Training data provenance, not architecture, is the primary determinant of performance on a materials discovery benchmark

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Figshare2026-03-30 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Data_for_Training_data_provenance_not_architecture_is_the_primary_determinant_of_performance_on_a_materials_discovery_benchmark/31884946
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This dataset includes per-material predictions, variance decomposition results, error-correlation analyses, scaling analyses, and collective failure characterisations for 45 models (with 53-model sensitivity checks) on the Matbench Discovery benchmark covering 256,963 WBM structures. The analysis demonstrates that training-data provenance explains substantially more performance variance than architecture choice (partial η² of 0.84–0.89 for data versus 0.15–0.35 for architecture), a finding robust under family-aware resampling and label-permutation tests.
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2026-03-30
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