arXiv:2608.02402cs.LGcs.AI2026-08

用物理约束框架从碎片化数据中提炼可行动设计指南。

From fragmented data to actionable design: Physics-calibrated learning for plastic upcycling

  • 构建物理校准的专家混合模型,利用缺失数据作为学习信号
  • 在跨实验室验证中误差最低,能重建合理产物分布
  • 支持反向设计与实验规划,适合材料工程与可持续制造研究者

热化学升级是塑料废弃物高值化的重要路径,但实验文献因条件异质和报告不全而分散。完整案例学习仅保留10.99%的精选实验,目标插补又会引入偏差。本文提出物理校准、缺失门控、负载均衡的专家混合(PC-MG-MoE)框架,将结构化缺失转化为信息性学习信号。该模型直接从部分观测实验中学习,无需目标插补,可重建物理一致的产物分布,适应跨实验室差异,并提供可解释的行为机制而非黑箱预测。在严格的源组验证下,其整体绝对误差低于对比模型,支持跨实验室工程筛选。湿法实验提供外部验证,揭示关键组分依赖趋势。系统以交互式网页工作流实现,支持正向筛选、物理约束反向设计、靶向实验规划,降低实验负担与试错成本,并可结合新平台数据进行实验室定制。本研究建立了一套可迁移的框架,将零散文献数据转化为可执行的模型引导型塑料升级方案及更广泛的热化学系统应用。

原文摘要 · Abstract (English)

Thermochemical upgrading of plastic waste is a key upcycling pathway, yet the experimental literature is fragmented by heterogeneous conditions and incomplete reporting. Complete-case learning would retain only 10.99% of the curated experiments, while target imputation can introduce biased supervision. Here we develop a Physics-Calibrated, Missingness-Gated, and Load-Balanced Mixture-of-Experts (PC-MG-MoE) framework that converts structured missingness into an informative learning signal. PC-MG-MoE learns directly from partially observed experiments without target imputation, reconstructs physically consistent product distributions, accommodates cross-laboratory heterogeneity, and provides interpretable model behaviour rather than black-box prediction alone. Under stringent source-grouped validation, it achieved the lowest aggregate absolute error among the evaluated models, supporting engineering screening under cross-laboratory heterogeneity. Wet-lab experiments provide an external comparison, showing key composition-dependent trends. Implemented as an interactive web-based workflow, PC-MG-MoE enables forward screening, physics-grounded constrained inverse design, targeted experimental planning that supports reduced experimental workload and trial-and-error, and laboratory-specific adaptation with new platform-specific data. This work establishes a transferable framework for converting fragmented literature data into experimentally actionable guidance for model-guided plastic upcycling and broader thermochemical systems.

塑料回收物理模型数据缺失反向设计

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