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cond-mat.mtrl-sci2026
Accelerated Dopant Screening in Oxide Semiconductors via Multi-Fidelity Contextual Bandits and a Three-Tier DFT Validation Funnel
Abhinaba Basu
Band gap engineering of oxide semiconductors through doping is critical for photocatalysis and optoelectronics, yet the combinatorial space of dopant elements, substitution sites,…
cond-mat.mtrl-sci2026
Proof-Carrying Materials: Falsifiable Safety Certificates for Machine-Learned Interatomic Potentials
Abhinaba Basu, Pavan Chakraborty
Machine-learned interatomic potentials (MLIPs) are deployed for high-throughput materials screening without formal reliability guarantees. We show that a single MLIP used as a stab…