• Accepted Paper

Decoding molecular geometries in Coulomb explosion imaging via physics-informed deep neural network

Xingyu Guo, Enliang Wang, Wenguang Wu, Zhaopeng Xing, Tuo Liu, Chunkai Xu, Xu Shan, Artem Rudenko, Daniel Rolles, Jing Chen, and Xiangjun Chen

PRX Intelligence - Accepted 4 November, 2026

DOI: https://doi.org/10.1103/kxjc-d499

Abstract

Strong-field-induced Coulomb explosion imaging (CEI) has emerged as a powerful tool for probing molecular geometry in momentum-space. However, reconstructing the original three-dimensional structure of polyatomic molecules remains a long-standing challenge due to the inherent complexity of multidimensional inversion. Here, we introduce a deep neural framework that bridges this gap by directly recovering position-space molecular structures from Coulomb explosion momentum patterns. Our approach combines CEI simulations with a neural network trained to establish the mapping between momentum-space Newton plots and real-space geometries. The trained model demonstrates high fidelity in reconstructing the structure of CHF3 from experimental CEI data. This generalizable framework can not only be extended to other molecular systems but also opens avenues for time-resolved structural analysis of molecular dynamics.

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