用PyTorch重写SISSO算法,让科学建模更快更易用。
TorchSISSO: A PyTorch-Based Implementation of the Sure Independence Screening and Sparsifying Operator for Efficient and Interpretable Model Discovery
- 基于PyTorch构建,支持GPU加速和灵活扩展
- 在多个任务上速度显著提升,精度不降反升
- 适合需要可解释模型的科研人员快速实验
符号回归(SR)是一种强大的机器学习方法,用于同时搜索代数模型的结构与参数,能提供复杂数据的可解释、紧凑表示。与传统回归不同,SR逐步探索更复杂的特征空间,即使在小数据集下也能发现泛化能力强的简洁模型。在众多符号回归算法中,确定性独立筛选与稀疏化算子(SISSO)在自然科学领域表现尤为突出,帮助重新发现基本物理定律,并揭示材料性质建模的新可解释方程。然而,其广泛应用受限于性能效率低及基于FORTRAN的实现,在现代计算环境中难以集成。本文提出TorchSISSO,一个原生基于PyTorch的实现。TorchSISSO利用GPU加速、易于集成和可扩展性,相比原始版本实现显著提速并提升精度。我们验证了TorchSISSO在多种任务中达到或超越原版性能,同时大幅降低计算时间,显著提升科学应用的可访问性。
原文摘要 · Abstract (English)
Symbolic regression (SR) is a powerful machine learning approach that searches for both the structure and parameters of algebraic models, offering interpretable and compact representations of complex data. Unlike traditional regression methods, SR explores progressively complex feature spaces, which can uncover simple models that generalize well, even from small datasets. Among SR algorithms, the Sure Independence Screening and Sparsifying Operator (SISSO) has proven particularly effective in the natural sciences, helping to rediscover fundamental physical laws as well as discover new interpretable equations for materials property modeling. However, its widespread adoption has been limited by performance inefficiencies and the challenges posed by its FORTRAN-based implementation, especially in modern computing environments. In this work, we introduce TorchSISSO, a native Python implementation built in the PyTorch framework. TorchSISSO leverages GPU acceleration, easy integration, and extensibility, offering a significant speed-up and improved accuracy over the original. We demonstrate that TorchSISSO matches or exceeds the performance of the original SISSO across a range of tasks, while dramatically reducing computational time and improving accessibility for broader scientific applications.
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