English

PIS: A Physics-Informed System for Accurate State Partitioning of $A\beta_{42}$ Protein Trajectories

Machine Learning 2026-02-24 v1

Abstract

Understanding the conformational evolution of β\beta-amyloid (AβA\beta), particularly the Aβ42A\beta_{42} isoform, is fundamental to elucidating the pathogenic mechanisms underlying Alzheimer's disease. However, existing end-to-end deep learning models often struggle to capture subtle state transitions in protein trajectories due to a lack of explicit physical constraints. In this work, we introduce PIS, a Physics-Informed System designed for robust metastable state partitioning. By integrating pre-computed physical priors, such as the radius of gyration and solvent-accessible surface area, into the extraction of topological features, our model achieves superior performance on the Aβ42A\beta_{42} dataset. Furthermore, PIS provides an interactive platform that features dynamic monitoring of physical characteristics and multi-dimensional result validation. This system offers biological researchers a powerful set of analytical tools with physically grounded interpretability. A demonstration video of PIS is available on https://youtu.be/AJHGzUtRCg0.

Keywords

Cite

@article{arxiv.2602.19444,
  title  = {PIS: A Physics-Informed System for Accurate State Partitioning of $A\beta_{42}$ Protein Trajectories},
  author = {Qianfeng Yu and Ningkang Peng and Yanhui Gu},
  journal= {arXiv preprint arXiv:2602.19444},
  year   = {2026}
}