厘清科学机器学习中可解释性的本质,强调机制理解优于数学简洁性。
On the definition and importance of interpretability in scientific machine learning
- 提出可解释性应以理解系统机制为核心,而非追求公式简洁。
- 指出盲目追求稀疏性会忽略真实物理规律,可能误导发现。
- 适合关注科学发现本质、模型可信度的物理与计算研究者。
尽管大规模数据训练的神经网络成功描述和预测了众多物理现象,但科学家仍认为其成果难以融入科学知识体系,因其缺乏传统科学模型所具备的可读性。对此,学界普遍将“可解释性”视为机器学习与传统科学分野的关键。然而,当前文献对可解释性的定义模糊,作用不清。本文指出,方程发现与符号回归领域的研究常将稀疏性等同于可解释性,存在偏差。通过回顾外部领域相关工作,我们发现现有定义虽具启发性,但不适用于科学机器学习。因此,我们提出面向物理科学的操作性定义:可解释性重在揭示系统内在机制,而非数学形式的简洁。这一视角表明,稀疏性往往非必要,且当先验知识缺失时,真正可解释的科学发现或难实现。我们认为,明确且哲学基础扎实的可解释性定义,有助于聚焦科研重点,推动数据驱动科学的实现。
原文摘要 · Abstract (English)
Though neural networks trained on large datasets have been successfully used to describe and predict many physical phenomena, there is a sense among scientists that, unlike traditional scientific models comprising simple mathematical expressions, their findings cannot be integrated into the body of scientific knowledge. Critics of machine learning's inability to produce human-understandable relationships have converged on the concept of "interpretability" as its point of departure from more traditional forms of science. As the growing interest in interpretability has shown, researchers in the physical sciences seek not just predictive models, but also to uncover the fundamental principles that govern a system of interest. However, clarity around a definition of interpretability and the precise role that it plays in science is lacking in the literature. In this work, we argue that researchers in equation discovery and symbolic regression tend to conflate the concept of sparsity with interpretability. We review key papers on interpretable machine learning from outside the scientific community and argue that, though the definitions and methods they propose can inform questions of interpretability for scientific machine learning (SciML), they are inadequate for this new purpose. Noting these deficiencies, we propose an operational definition of interpretability for the physical sciences. Our notion of interpretability emphasizes understanding of the mechanism over mathematical sparsity. Innocuous though it may seem, this emphasis on mechanism shows that sparsity is often unnecessary. It also questions the possibility of interpretable scientific discovery when prior knowledge is lacking. We believe a precise and philosophically informed definition of interpretability in SciML will help focus research efforts toward the most significant obstacles to realizing a data-driven scientific future.
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