让生物序列模型解释速度提升千倍,且后续查询几乎无成本。
SHAP zero Explains Biological Sequence Models with Near-zero Marginal Cost for Future Queries
- 通过发现特征交互与傅里叶变换的联系,实现解释计算的代价分摊。
- 在多个生物模型上比现有方法快数个数量级,可处理大规模序列数据。
- 适合需要快速、可扩展解释的生物信息学研究者使用。
机器学习在生物序列中的应用日益广泛,对可解释性需求激增,而基于谢尔普利值(Shapley values)的方法虽理论严谨,但对单个序列局部解释有效,全局分析需评估数千个序列,导致每次查询计算成本呈指数增长。本文提出SHAP zero算法,通过一次性的模型预处理步骤,将计算成本分摊至大规模生物数据集,使后续查询的边际成本近乎为零。其核心在于揭示了谢尔普利值、高阶特征交互与模型稀疏傅里叶变换之间的深层联系。在引导RNA效能、DNA修复结果和蛋白质适应度等模型上的实验表明,SHAP zero比现有方法快数个数量级,成功恢复以往难以在规模上实现的复杂组合相互作用。该工作为黑箱序列模型在生物学中的可解释性提供了高效、可扩展的解决方案。
原文摘要 · Abstract (English)
The growing adoption of machine learning models for biological sequences has intensified the need for interpretable predictions, with Shapley values emerging as a theoretically grounded standard for model explanation. While effective for local explanations of individual input sequences, scaling Shapley-based interpretability to extract global biological insights requires evaluating thousands of sequences--incurring exponential computational cost per query. We introduce SHAP zero, a novel algorithm that amortizes the cost of Shapley value computation across large-scale biological datasets. After a one-time model sketching step, SHAP zero enables near-zero marginal cost for future queries by uncovering an underexplored connection between Shapley values, high-order feature interactions, and the sparse Fourier transform of the model. Applied to models of guide RNA efficacy, DNA repair outcomes, and protein fitness, SHAP zero explains predictions orders of magnitude faster than existing methods, recovering rich combinatorial interactions previously inaccessible at scale. This work opens the door to principled, efficient, and scalable interpretability for black-box sequence models in biology.
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