A composition-only ML framework with Rashomon ensembles extracts consensus design rules and screens ~45,000 compounds to identify 122 high-confidence quantum defect hosts, recovering known materials and predicting new ones validated by limited DFT.
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Beyond Diamond: Interpretable Machine Learning Reveals Design Principles for Quantum Defect Host Materials
A composition-only ML framework with Rashomon ensembles extracts consensus design rules and screens ~45,000 compounds to identify 122 high-confidence quantum defect hosts, recovering known materials and predicting new ones validated by limited DFT.