让大模型找出统计模型的遗漏机制,提升预测并解释原因。
From Residuals to Reasons: LLM-Guided Mechanism Inference from Tabular Data

- 用大模型分析基线模型残差,推测缺失的特征交互结构。
- 在9个数据集上均超越基线模型,跨批次验证仍有效。
- 适合需要可解释性与机制推断的科学、生物医学研究者。
机器学习在科学应用中常面临预测与理解难以兼顾的问题:统计模型擅长结构化数据但为黑箱,现有可解释性方法多停留在回答‘哪些特征重要’,无法描述特征间交互或随人类认知迭代优化。我们不直接让大模型预测目标,而是以基线模型为锚点,让大模型聚焦于其遗漏部分。提出多智能体残差上下文学习(MARICL)框架,其中大模型智能体分析基线模型的失败位置,基于高残差样本在上下文中假设缺失结构,并通过多轮文本梯度优化生成显式修正项。在涵盖科学、生物医学、社会经济及合成数据的9个基准测试中,MARICL始终优于基线模型。为检验修正项是否反映真实机制而非批次噪声,我们在细胞无蛋白表达数据集一个实验批次上冻结学到的公式,未重新训练也无额外大模型调用,直接应用于其他批次。在相同试剂协议下,修正项在92%以上情况下提升预测性能;在不同协议下则系统性失效。成功边界与生化原理一致,证明了机制泛化能力。
原文摘要 · Abstract (English)
A persistent challenge in machine learning for scientific applications is jointly achieving prediction and understanding. Statistical models excel on structured data but operate as black boxes, while existing interpretability methods are largely inspective: they answer "which features matter?" but do not articulate how features interact or refine explanations iteratively alongside human understanding. Asking an LLM to predict the target directly forces it to search the entire output space; we instead anchor predictions with a base model and ask the LLM the narrower question of what that model is missing. We introduce Multi-Agent Residual In-Context Learning (MARICL), an agentic framework in which LLM agents analyze where a base-model fails, hypothesize missing structure from high-residual examples provided in context, and produce explicit correction terms refined through multi-turn textual gradient optimization. Across nine benchmarks spanning scientific, biomedical, socioeconomic, and synthetic settings, MARICL improves consistently over its base model on all datasets. To test whether these corrections reflect real structure or batch-specific noise, we freeze formulas learned on one experimental batch of the Cell-Free Protein dataset and apply them (with no retraining and no further LLM calls) to held-out batches. Within the same reagent protocol, the frozen formulas improve predictions in over 92% of cases; across a different protocol, they fail systematically. The success boundary aligns with the biochemistry, not the batch count; direct evidence of mechanistic generalization.
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