Operational Range Bounding in Spectroscopy: A Safety Cage Framework for Machine Learning Models

Abstract

Ensuring the reliability of black-box machine learning models in safety-critical space missions remains a significant challenge, particularly when ground-truth is unavailable for validation. Although machine learning models offer a powerful means to augment standard pipelines by extracting transmission spectra from complex exoplanetary light curves, their susceptibility to unmodelled instrument anomalies, stellar activity, and domain shifts introduces unquantified risks. This study evaluates a modular safety cage architecture that operates as a parallel monitoring layer to assess the validity of a prediction without modifying the underlying estimator. By monitoring different runtime indicators, including uncertainty quantification, out-of-domain detection, and influence functions, the framework constrains the model's operational domain to a verified region. A controlled evaluation is conducted under both in-domain and cross-domain conditions, using datasets from the 2019 and 2021 editions of the Ariel Data Challenges. The results reveal that model failure is multifaceted and that no single indicator captures all failure modes, demonstrating the need for indicator fusion. The application of safety-driven rejection strategies shows that a modest 20% reduction in data coverage results in error reductions between 45% and 65% across different domains and evaluation metrics. Using a formalised coverage-risk framework, a systematic analysis of indicator combinations is performed to identify configurations that maximise risk-ranking accuracy and optimise the trade-off between data coverage and scientific performance. Safety cages provide a transparent mechanism for detecting unreliable predictions and represent a critical step towards the safe deployment of data-driven models in scientific applications, such as astrophysics, where ground truth is seldom available.