对比PINNs与PIKAN在药理系统建模中的表现,优化训练策略提升精度与效率。
Representation Meets Optimization: Training PINNs and PIKANs for Gray-Box Discovery in Systems Pharmacology
- 用切比雪夫多项式+新非线性改进PIKAN架构,增强表达能力。
- 实测显示二阶优化器在数据稀疏下更优,且需预热阶段提升稳定性。
- 为生物医学建模提供可落地的模型与优化器选择指南。
物理信息柯尔莫哥洛夫-阿诺德网络(PIKANs)作为基于多层感知机的物理信息神经网络(PINNs)的有效替代,能够解决逆问题并促进灰箱系统识别。然而,二者在准确性和速度方面的综合表现仍缺乏深入理解。本文提出一种基于切比雪夫多项式的改进型PIKAN架构——tanh-cPIKAN,通过引入额外非线性提升性能。我们系统研究了优化器、表示方式及训练配置对系统药理学建模中PINNs与PIKANs的影响。使用Optax库评估多种一阶、二阶及混合优化器,包括不同学习率调度策略。在病态、非唯一解和数据稀疏条件下,识别出最优组合。考察了模型架构(MLP vs. KAN)、数值精度(单精度 vs. 双精度)、二阶方法预热需求以及初始学习率敏感性。分析了JAX带来的计算效率与数值精度权衡。基于两个典型药理学案例——药代动力学模型与化疗药物反应模型,提供鲁棒高效灰箱发现的实践建议。结果为生物医学等领域的物理信息网络训练优化提供了可操作洞见。
原文摘要 · Abstract (English)
Physics-Informed Kolmogorov-Arnold Networks (PIKANs) are gaining attention as an effective counterpart to the original multilayer perceptron-based Physics-Informed Neural Networks (PINNs). Both representation models can address inverse problems and facilitate gray-box system identification. However, a comprehensive understanding of their performance in terms of accuracy and speed remains underexplored. In particular, we introduce a modified PIKAN architecture, tanh-cPIKAN, which is based on Chebyshev polynomials for parametrization of the univariate functions with an extra nonlinearity for enhanced performance. We then present a systematic investigation of how choices of the optimizer, representation, and training configuration influence the performance of PINNs and PIKANs in the context of systems pharmacology modeling. We benchmark a wide range of first-order, second-order, and hybrid optimizers, including various learning rate schedulers. We use the new Optax library to identify the most effective combinations for learning gray-boxes under ill-posed, non-unique, and data-sparse conditions. We examine the influence of model architecture (MLP vs. KAN), numerical precision (single vs. double), the need for warm-up phases for second-order methods, and sensitivity to the initial learning rate. We also assess the optimizer scalability for larger models and analyze the trade-offs introduced by JAX in terms of computational efficiency and numerical accuracy. Using two representative systems pharmacology case studies - a pharmacokinetics model and a chemotherapy drug-response model - we offer practical guidance on selecting optimizers and representation models/architectures for robust and efficient gray-box discovery. Our findings provide actionable insights for improving the training of physics-informed networks in biomedical applications and beyond.
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