Multi-fidelity bandits screen 529 ZnO co-dopants with 81% fewer DFT calls, identify Y2Cu2 co-doped ZnO (1.84 eV) as optimal for visible-light band gaps, and release all 583 calculations plus code.
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Accelerated Dopant Screening in Oxide Semiconductors via Multi-Fidelity Contextual Bandits and a Three-Tier DFT Validation Funnel
Multi-fidelity bandits screen 529 ZnO co-dopants with 81% fewer DFT calls, identify Y2Cu2 co-doped ZnO (1.84 eV) as optimal for visible-light band gaps, and release all 583 calculations plus code.