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iPINN for Broadband CARS Phase Retrieval: A Framework for Function Approximation and Inverse Modeling Problems in Nonlinear Spectroscopy

Ravi Teja Vulchi, Carl Messerschmidt, MohammadSadegh Vafaeinezhad, Rajendhar Junjuri, Tobias Meyer‐Zedler, Juergen Popp and Thomas Wilhelm Bocklitz

Published
Source
OpenAlex
DOI
10.48550/arxiv.2609.00883
Original
Read it at the publisher
Topics
ChemistryStatistical Mechanics

Abstract

Phase retrieval in broadband coherent anti-Stokes Raman spectroscopy (BCARS) is an ill-posed inverse problem. The Raman-like signal is encoded in the imaginary part of the resonant susceptibility, which mixes coherently with a non-resonant background (NRB) that varies across acquisitions. We introduce an inverse physics-informed neural network (iPINN) that predicts Lorentzian peak parameters from raw BCARS spectra and reconstructs the resonant susceptibility through a differentiable analytical forward model. A transformer encoder assigns spectral features to 24 learnable peak slots, and a multi-view consistency loss enforces invariance across NRB pattern, NRB strength, and noise. Unlike direct spectral regression approaches, the method retains accuracy under varying acquisition conditions. On a public benchmark, iPINN achieves the lowest error among the tested baselines (MAE 0.016 vs. next-best 0.046). On 28 zero-shot test spectra acquired across seven solvents and four focal positions, accuracy is depth-invariant in five of seven solvents. These results show that inverse parametric prediction with a differentiable physical decoder supports robust phase retrieval across measurement conditions.

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