Journal
MOLECULAR SYSTEMS DESIGN & ENGINEERING
Volume 3, Issue 5, Pages 819-825Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8me00012c
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Funding
- NIST [60NANB15D077]
- DOE [DE-AC02-06CH11357]
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Traditional machine learning (ML) metrics overestimate model performance for materials discovery. We introduce (1) leave-one-cluster-out cross-validation (LOCO CV) and (2) a simple nearest-neighbor benchmark to show that model performance in discovery applications strongly depends on the problem, data sampling, and extrapolation. Our results suggest that ML-guided iterative experimentation may outperform standard high-throughput screening for discovering breakthrough materials like high-T-c superconductors with ML.
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