Deployment-matched band-gap routing: reproducibility pack

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Authors: Xiyao Yu
Cited by: 1

Abstract

v2.0.0-routing-submission This release fixes the reproducibility package for Deployment-matched allocation of PBE, mBJ, and HSE06 for band-gap screening under chemical and protocol shifts. Included analyses complete sequential campaign-cost frontier with calibrated PBE removed as a terminal action; exact-zero-gap guard and guard-abstention sensitivity; compound-level bootstrap uncertainty and a simultaneous band over the full penalty grid; nested leave-element-out selection under matched campaign budgets; exact-count equal-budget random-HSE allocation control; cross-source discrepancy, selective-acceptance, representation-ablation, and sealed terminal results; analysis scripts, protocols, audit records, figure source data, and the revised Supplementary Information. The release retains lambda = 0.004 as an audit-continuity reference. On the revised campaign-cost frontier, lambda = 0.010 is a post-review descriptive point that strictly dominates that reference; it is not relabelled as a prospectively selected operating point. Third-party source datasets remain governed by their original terms. Code is MIT licensed; original documentation, audit records, and figure source tables in routing_v2/ are CC BY 4.0.

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
19 July 2026