arXiv:2606.16133cond-mat.mtrl-scics.AI2026-06

为材料逆向设计构建可审计的反馈机制,确保高可靠性结果才用于模型迭代。

InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery

论文配图:InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery
图 1 · 摘自论文原文
  • 基于第一性原理计算,设置多层可靠性阈值筛选数据。
  • 筛选出86个可靠载流子迁移率通道,覆盖41种材料公式。
  • 支持闭环学习且结果可追溯,适合需要可信计算的材料研发。

逆向材料设计从目标功能出发,搜索可实现该功能的结构。其在闭环发现中的价值不仅取决于预测性能,更在于昂贵的第一性原理结果是否经过独立验证、溯源记录,并仅在证据充分时作为反馈。这对复合性质如载流子迁移率尤为重要,因为最终标量值隐藏了中间量、拟合质量、收敛历史和流程假设。本文提出InvDesMobility,一种可靠性门控的第一性原理反馈框架,整合多智能体自动化DFT、证据分层、生成结构提议、获取排序与可审计发布。基于516个来自2DMatPedia的候选材料,工作流生成280个通过量子化学验证的材料和573个保留的载流子方向种子通道。这些记录被拆分为两类反馈:弛豫结构用于更新生成模型,保留的迁移率通道用于训练获取模型并设定验证优先级。经过多轮迭代,该框架共筛查2.4×10⁶个结构,提交102个候选进行DFT验证,保留86个可靠性门控的生成通道,覆盖41种化合物。主要贡献并非固定高迁移率材料列表,而是一个可迁移的反馈契约,使闭环逆向设计在学习昂贵计算属性时兼具实用性与可审计性。所有源数据、保留反馈记录与工作流均开源于https://github.com/DreamLufei/invDesMobility,配套证据网站为https://dreamlufei.github.io/invDesMobility/。

原文摘要 · Abstract (English)

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 stratification, generative structure proposal, acquisition ranking, and auditable release. Using 516 2DMatPedia-derived candidates, the workflow produced 280 QC-passed materials and 573 retained carrier-direction seed channels after channel-level reliability gating. These records were split into two feedback objects: relaxed structures updated the generative model, while retained mobility channels trained the acquisition model and set validation priority. Over multiple iterations, InvDesMobility screened 2.4 x 10^6 structures, submitted 102 candidates for DFT validation, and retained 86 reliability-gated generated channels across 41 formulas. Overall, the main contribution is not a fixed list of high-mobility materials, but a transferable feedback contract that makes closed-loop inverse design both useful and auditable when learning from expensive calculated properties. All source data, retained feedback records, and workflows are available at https://github.com/DreamLufei/invDesMobility, with an accompanying evidence website at https://dreamlufei.github.io/invDesMobility/.

逆向设计第一性原理材料发现可审计

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