InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery
Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction performance, but also on whether expensive first-principles results are independently validated, provenance-recorded, and admitted as feedback only when evidence is sufficient. This is especially important for composite properties such as carrier mobility, where a final scalar value hides intermediate quantities, fit quality, convergence history, and workflow assumptions. Here we present InvDesMobility, a reliability-gated first-principles feedback framework that integrates multi-agent automated DFT, evidence stratific...
| Authors | Wen-Kao Li, Ze-Feng Gao, Peng-Jie Guo et al. |
|---|---|
| Primary category | cond-mat.mtrl-sci |
| Published | 15 June 2026 |
| Last updated at source | 15 June 2026 |
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