用物理神经网络,仅靠短时数据就能精准预测药物长期释放。
Drug Release Modeling using Physics-Informed Neural Networks
- 将菲克定律嵌入神经网络,结合少量实验数据进行训练。
- 在平面膜上仅用6%数据就达到误差小于0.05的预测精度。
- 适合药剂研发早期阶段,可大幅缩短实验周期。
准确建模药物释放对设计控释系统至关重要。传统模型(菲克、希古奇、佩帕斯)依赖简化假设,在复杂几何和释放机制中精度受限。本文提出一种基于物理信息神经网络(PINNs)和贝叶斯物理信息神经网络(BPINNs)的新方法,用于预测平面、一维褶皱及二维皱褶薄膜的药物释放行为。该方法将菲克第二定律作为损失函数约束,采用10,000个拉丁超立方采样点,并利用已有实验数据,通过平均绝对误差(MAE)和均方根误差(RMSE)评估性能,涵盖噪声环境与数据稀缺场景。结果表明,该方法在所有膜型中相较经典基线平均误差降低最高达40%。对于平面膜,仅需前6%的释放时间数据(减少94%实验时长),即实现RMSE < 0.05;褶皱与皱褶膜则在33%数据下达成相同精度。BPINNs在噪声条件下提供更紧致可靠的不确定性量化。通过融合物理规律与实验数据,该框架实现了从短时测量高精度预测长期释放,为药物释放系统快速表征与高效早期开发提供了实用路径。
原文摘要 · Abstract (English)
Accurate modeling of drug release is essential for designing and developing controlled-release systems. Classical models (Fick, Higuchi, Peppas) rely on simplifying assumptions that limit their accuracy in complex geometries and release mechanisms. Here, we propose a novel approach using Physics-Informed Neural Networks (PINNs) and Bayesian PINNs (BPINNs) for predicting release from planar, 1D-wrinkled, and 2D-crumpled films. This approach uniquely integrates Fick's diffusion law with limited experimental data to enable accurate long-term predictions from short-term measurements, and is systematically benchmarked against classical drug release models. We embedded Fick's second law into PINN as loss with 10,000 Latin-hypercube collocation points and utilized previously published experimental datasets to assess drug release performance through mean absolute error (MAE) and root mean square error (RMSE), considering noisy conditions and limited-data scenarios. Our approach reduced mean error by up to 40% relative to classical baselines across all film types. The PINN formulation achieved RMSE <0.05 utilizing only the first 6% of the release time data (reducing 94% of release time required for the experiments) for the planar film. For wrinkled and crumpled films, the PINN reached RMSE <0.05 in 33% of the release time data. BPINNs provide tighter and more reliable uncertainty quantification under noise. By combining physical laws with experimental data, the proposed framework yields highly accurate long-term release predictions from short-term measurements, offering a practical route for accelerated characterization and more efficient early-stage drug release system formulation.
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