用大量近似解训练科学模型,零样本预测微分方程,效果接近高精度数据。
MaD-Scientist: AI-based Scientist solving Convection-Diffusion-Reaction Equations Using Massive PINN-Based Prior Data
- 用物理神经网络生成大量近似解作先验数据,构建科学基础模型。
- 在无方程信息下零样本预测一维对流-扩散-反应方程,准确率仅轻微下降。
- 证明低代价近似数据可替代高成本数值数据预训练科学模型。
大型语言模型(如ChatGPT)表明,即使使用有噪声的先验数据,也能通过上下文学习(ICL)和预训练实现良好泛化。受此启发,我们探索该思路是否适用于科学基础模型(SFM)。方法包括:(i) 通过任意线性组合数学字典构建偏微分方程(PDE)的低成本物理信息神经网络(PINN)近似解作为先验数据;(ii) 采用带自注意力与交叉注意力机制的Transformer架构,在零样本条件下预测PDE解,无需已知控制方程;(iii) 在一维对流-扩散-反应方程上提供实验验证,结果表明即使使用近似先验数据,预训练仍具鲁棒性,测试准确率仅小幅下降。这一发现为以真实、低成本数据预训练科学模型开辟了路径,而非依赖高成本数值数据。结果支持科学模型可如大语言模型般进化,即便无法完全清洗海量网络语料。
原文摘要 · Abstract (English)
Large language models (LLMs), like ChatGPT, have shown that even trained with noisy prior data, they can generalize effectively to new tasks through in-context learning (ICL) and pre-training techniques. Motivated by this, we explore whether a similar approach can be applied to scientific foundation models (SFMs). Our methodology is structured as follows: (i) we collect low-cost physics-informed neural network (PINN)-based approximated prior data in the form of solutions to partial differential equations (PDEs) constructed through an arbitrary linear combination of mathematical dictionaries; (ii) we utilize Transformer architectures with self and cross-attention mechanisms to predict PDE solutions without knowledge of the governing equations in a zero-shot setting; (iii) we provide experimental evidence on the one-dimensional convection-diffusion-reaction equation, which demonstrate that pre-training remains robust even with approximated prior data, with only marginal impacts on test accuracy. Notably, this finding opens the path to pre-training SFMs with realistic, low-cost data instead of (or in conjunction with) numerical high-cost data. These results support the conjecture that SFMs can improve in a manner similar to LLMs, where fully cleaning the vast set of sentences crawled from the Internet is nearly impossible.
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