检验大模型是否真懂大气化学机制,发现它只学了表象规律。
Toward Mechanistic Interpretability of an AI Foundation Model Fine-Tuned for Atmospheric Chemistry

- 通过人为扰动测试模型对光化学关系的响应
- 模型能预测臭氧变化但不遵守化学约束规则
- 内部表征仍以气象为主,化学特征不清晰
天气预报基础模型(FMs)正被微调用于空气质量预测,可在更低计算成本下实现快速全球污染预报。这些模型基于再分析数据训练,通过自回归滚动生成预测,但未显式建模物理或化学过程。因此,高预测精度无法说明模型是否学习了真实化学机制,还是仅利用了训练数据中的统计规律。本文首次研究了微软 Aurora 模型在大气化学任务上的学习情况:通过施加受控化学扰动并检验其对已知光化学关系的响应,发现该模型虽能捕捉臭氧对活性氮的一阶响应,但未强制执行过程模型所包含的化学约束。模型会产生化学上不一致的物种组合,并将野火烟羽等局部排放特征弱化为背景水平。内部表征主要沿预训练阶段继承的气象结构组织,缺乏特定化学结构。使用稀疏自编码器识别出一些因果控制化学预测的内部组件,但这些组件并不对应具体大气过程。本研究提出了一套评估AI预报系统是否从再分析数据中学习到大气化学的方法。随着这类模型日益影响环境政策决策,我们主张应同时评估其内部机制而非仅依赖基准性能。
原文摘要 · Abstract (English)
Weather forecasting foundation models (FMs) are increasingly fine-tuned to predict air quality, offering fast global pollution forecasts at lower computational cost than conventional chemical transport models. These FMs are typically trained on reanalysis data and generate forecasts through autoregressive rollout. They do not explicitly represent governing physical or chemical processes. Therefore, high forecast skill does not reveal whether a model has learned physical mechanisms or exploits statistical regularities in its training data. Here, we present the first study of what a FM fine-tuned for atmospheric chemistry has learned by examining Microsoft's Aurora model. We impose controlled chemical perturbations on its forecasts and test them against known photochemical relationships. We then examine the internal representations that generate these forecasts. We find that Aurora captures a first-order ozone response to reactive nitrogen but does not enforce the chemical constraints that a process-based model encodes. It generates chemically inconsistent combinations of related species and relaxes localized emission features such as wildfire plumes toward background. Internally, its representations remain largely organized around the meteorology inherited during pretraining, with little structure specific to chemistry. Using sparse autoencoders, we identify internal components that causally control the chemical forecast but do not map cleanly onto individual atmospheric processes. This work provides a framework for testing whether AI forecasting systems learn atmospheric chemistry from reanalysis data. As these models are increasingly positioned to inform environmental policy decisions, we argue that composition forecasts should also be judged by their internal mechanisms rather than by benchmark skill alone.
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