Luís F. Simões

Luís F. Simões, Pierluigi Casale, Marília Felismino et al.

Safe operation of machine learning models requires architectures that explicitly delimit their operational ranges. We evaluate the ability of anomaly detection algorithms to provide indicators correlated with degraded model performance. By placing acceptance thresholds over such indicators, hard boundaries are formed that define the model's coverage. As a use case, we consider the extraction of exoplanetary spectra from transit light curves, specifically within the context of ESA's upcoming Ariel mission. Isolation Forests are shown to effectively identify contexts where prediction models are likely to fail. Coverage/error trade-offs are evaluated under conditions of data and concept drift. The best performance is seen when Isolation Forests model projections of the prediction model's explainability SHAP values.

Tara P. A. Tahseen, Luís F. Simões, Kai Hou Yip et al.

Increasing resolution and coverage of astrophysical and climate data necessitates increasingly sophisticated models, often pushing the limits of computational feasibility. While emulation methods can reduce calculation costs, the neural architectures typically used--optimised via gradient descent--are themselves computationally expensive to train, particularly in terms of data generation requirements. This paper investigates the utility of the Extreme Learning Machine (ELM) as a lightweight, non-gradient-based machine learning algorithm for accelerating complex physical models. We evaluate ELM surrogate models in two test cases with different data structures: (i) sequentially-structured data, and (ii) image-structured data. For test case (i), where the number of samples $N$ >> the dimensionality of input data $d$, ELMs achieve remarkable efficiency, offering a 100,000$\times$ faster training time and a 40$\times$ faster prediction speed compared to a Bi-Directional Recurrent Neural Network (BIRNN), whilst improving upon BIRNN test performance. For test case (ii), characterised by $d >> N$ and image-based inputs, a single ELM was insufficient, but an ensemble of 50 individual ELM predictors achieves comparable accuracy to a benchmark Convolutional Neural Network (CNN), with a 16.4$\times$ reduction in training time, though costing a 6.9$\times$ increase in prediction time. We find different sample efficiency characteristics between the test cases: in test case (i) individual ELMs demonstrate superior sample efficiency, requiring only 0.28% of the training dataset compared to the benchmark BIRNN, while in test case (ii) the ensemble approach requires 78% of the data used by the CNN to achieve comparable results--representing a trade-off between sample efficiency and model complexity.

Luís F. Simões, Dario Izzo, Evert Haasdijk et al.

The design of spacecraft trajectories for missions visiting multiple celestial bodies is here framed as a multi-objective bilevel optimization problem. A comparative study is performed to assess the performance of different Beam Search algorithms at tackling the combinatorial problem of finding the ideal sequence of bodies. Special focus is placed on the development of a new hybridization between Beam Search and the Population-based Ant Colony Optimization algorithm. An experimental evaluation shows all algorithms achieving exceptional performance on a hard benchmark problem. It is found that a properly tuned deterministic Beam Search always outperforms the remaining variants. Beam P-ACO, however, demonstrates lower parameter sensitivity, while offering superior worst-case performance. Being an anytime algorithm, it is then found to be the preferable choice for certain practical applications.