Peak-Based Nuclide Identification in HPGe γ-Spectrometry with Machine Learning and SHAP

Algorithm development for radioisotope identification in mobile urban search scenarios face significant challenges from non-uniform backgrounds, momentary source encounters, and severe class imbalance between rare threat signatures and background measurements. We present a machine learning-based approach to this problem that converts list-mode gamma-ray data into two-dimensional waterfall spectrograms and applies computer vision architectures to the resulting images. Rather than treating waterfalls as conventional images, we employ a representation where consecutive time spectra can form input channels, similar to RGB channels in color images. This representation encodes both spectral and temporal information, enabling neural networks to more effectively learn patterns that distinguish source signatures from background fluctuations. We evaluate three architectures, a multilayer perceptron (MLP), convolutional neural network (CNN), and vision transformer (ViT), on the Radiological Anomaly Detection and Identification (RADAI) benchmark dataset. At a false positive rate of less than one false alarm per hour, our CNN outperforms the previous-best non-negative matrix factorization (NMF) method across all global metrics, achieving true detection, classification, and identification rates of 0.4334, 0.3965, and 0.2950 respectively, compared to 0.4151, 0.3611, and 0.2625 for NMF. At lower false positive rate constraints, the neural network approaches show comparable but ultimately lower performance than NMF, indicating opportunities for further research.

The extraction of $β$-feeding distributions in Total Absorption $γ$-ray Spectroscopy constitutes a challenging inverse problem, particularly in nuclei with complex decay schemes involving a large number of excited states. In such cases, the measured spectrum arises from the superposition of many detector response functions, making the determination of the individual feedings intrinsically ill-posed and highly sensitive to the methodology employed. In this work, we present a systematic comparison between supervised Machine-Learning techniques and Response-Matrix methods using realistic Monte Carlo simulations of an experimental Total Absorption Spectrometer. Supervised Machine-Learning approaches construct a non-parametric estimator that infers level feedings from the measured spectrum after a training stage, whereas Response-Matrix methods determine the feeding distribution by directly minimizing the difference between measured and reconstructed spectra. Our results show that supervised Machine-Learning techniques achieve superior accuracy in the reconstruction of individual feeding intensities, whereas Response-Matrix methods provide robust and physically consistent initial solutions. These findings support a hybrid strategy in which a Response-Matrix method is first used to obtain an initial feeding estimate, which is then refined using a supervised Machine-Learning approach to achieve improved overall accuracy.

Spectral-based machine learning models have been increasingly deployed in chemometrics and spectroscopy, where predictive accuracy is as important as explainability. Current employed eXplainable Artificial Intelligence (XAI) methods are largely adapted from tabular or generic multivariate domains, assigning relevance to isolated spectral variables rather than to the chemically meaningful spectral zones. Widely adopted tools such as SHapley Additive exPlanations (SHAP), Permutation Feature Importance (PFI), and Variable Importance in Projection scores (VIP) were not designed for the physical continuity and high collinearity of spectral data, and their variable-level outputs require post-hoc aggregation to recover zone-level information. This study introduces the Spectral Model eXplainer (SMX), a post-hoc, global, model-agnostic XAI framework that explains spectral classifiers through expert-informed spectral zones. SMX summarizes each zone via PCA, defines quantile-based logical predicates, estimates predicate relevance with perturbation in stochastic subsamples, and aggregates bag-wise rankings in a directed weighted graph summarized by Local Reaching Centrality. A key component is threshold spectrum reconstruction, which back-projects predicate boundaries to the original spectral domain in natural measurement units, enabling direct visual comparison with measured spectra. The method was evaluated on eight real spectral datasets (six based on X-ray Fluorescence--XRF and two based on Gamma-ray Spectrometry) and one synthetic benchmark with known gr