Artificial Intelligence (AI) models have demonstrated expert-level performance in melanoma detection, yet their clinical adoption is hindered by performance disparities across demographic subgroups such as gender, race, and age. Previous efforts to benchmark the performance of AI models have primarily focused on assessing model performance using group fairness metrics that rely on the Area Under the Receiver Operating Characteristic curve (AUROC), which does not provide insights into a model's ability to provide accurate estimates. In line with clinical assessments, this paper addresses this gap by incorporating calibration as a complementary benchmarking metric to AUROC-based fairness metrics. Calibration evaluates the alignment between predicted probabilities and observed event rates, offering deeper insights into subgroup biases. We assess the performance of the leading skin cancer detection algorithm of the ISIC 2020 Challenge on the ISIC 2020 Challenge dataset and the PROVE-AI dataset, and compare it with the second and third place models, focusing on subgroups defined by sex, race (Fitzpatrick Skin Tone), and age. Our findings reveal that while existing models enhance discriminative accuracy, they often over-diagnose risk and exhibit calibration issues when applied to new datasets. This study underscores the necessity for comprehensive model auditing strategies and extensive metadata collection to achieve equitable AI-driven healthcare solutions. All code is publicly available at https://github.com/bdominique/testing_strong_calibration.

Computational models are powerful tools for understanding human cognition and behavior. They let us express our theories clearly and precisely, and offer predictions that can be subtle and often counter-intuitive. However, this same richness and ability to surprise means our scientific intuitions and traditional tools are ill-suited to designing experiments to test and compare these models. To avoid these pitfalls and realize the full potential of computational modeling, we require tools to design experiments that provide clear answers about what models explain human behavior and the auxiliary assumptions those models must make. Bayesian optimal experimental design (BOED) formalizes the search for optimal experimental designs by identifying experiments that are expected to yield informative data. In this work, we provide a tutorial on leveraging recent advances in BOED and machine learning to find optimal experiments for any kind of model that we can simulate data from, and show how by-products of this procedure allow for quick and straightforward evaluation of models and their parameters against real experimental data. As a case study, we consider theories of how people balance exploration and exploitation in multi-armed bandit decision-making tasks. We validate the presented approach using simulations and a real-world experiment. As compared to experimental designs commonly used in the literature, we show that our optimal designs more efficiently determine which of a set of models best account for individual human behavior, and more efficiently characterize behavior given a preferred model. At the same time, formalizing a scientific question such that it can be adequately addressed with BOED can be challenging and we discuss several potential caveats and pitfalls that practitioners should be aware of. We provide code and tutorial notebooks to replicate all analyses.

This paper addresses the problem of data-driven model discrimination for unknown switched systems with unknown linear temporal logic (LTL) specifications, representing tasks, that govern their mode sequences, where only sampled data of the unknown dynamics and tasks are available. To tackle this problem, we propose data-driven methods to over-approximate the unknown dynamics and to infer the unknown specifications such that both set-membership models of the unknown dynamics and LTL formulas are guaranteed to include the ground truth model and specification/task. Moreover, we present an optimization-based algorithm for analyzing the distinguishability of a set of learned/inferred model-task pairs as well as a model discrimination algorithm for ruling out model-task pairs from this set that are inconsistent with new observations at run time. Further, we present an approach for reducing the size of inferred specifications to increase the computational efficiency of the model discrimination algorithms.

The paper covers the design and analysis of experiments to discriminate between two Gaussian process models, such as those widely used in computer experiments, kriging, sensor location and machine learning. Two frameworks are considered. First, we study sequential constructions, where successive design (observation) points are selected, either as additional points to an existing design or from the beginning of observation. The selection relies on the maximisation of the difference between the symmetric Kullback Leibler divergences for the two models, which depends on the observations, or on the mean squared error of both models, which does not. Then, we consider static criteria, such as the familiar log-likelihood ratios and the Fr\'echet distance between the covariance functions of the two models. Other distance-based criteria, simpler to compute than previous ones, are also introduced, for which, considering the framework of approximate design, a necessary condition for the optimality of a design measure is provided. The paper includes a study of the mathematical links between different criteria and numerical illustrations are provided.

Model discrimination identifies a mathematical model that usefully explains and predicts a given system's behaviour. Researchers will often have several models, i.e.\ hypotheses, about an underlying system mechanism, but insufficient experimental data to discriminate between the models, i.e.\ discard inaccurate models. Given rival mathematical models and an initial experimental data set, optimal design of experiments suggests maximally informative experimental observations that maximise a design criterion weighted by prediction uncertainty. The model uncertainty requires gradients, which may not be readily available for black-box models. This paper (i) proposes a new design criterion using the Jensen-R\'enyi divergence, and (ii) develops a novel method replacing black-box models with Gaussian process surrogates. Using the surrogates, we marginalise out the model parameters with approximate inference. Results show these contributions working well for both classical and new test instances. We also (iii) introduce and discuss GPdoemd, the open-source implementation of the Gaussian process surrogate method.

Healthcare companies must submit pharmaceutical drugs or medical devices to regulatory bodies before marketing new technology. Regulatory bodies frequently require transparent and interpretable computational modelling to justify a new healthcare technology, but researchers may have several competing models for a biological system and too little data to discriminate between the models. In design of experiments for model discrimination, the goal is to design maximally informative physical experiments in order to discriminate between rival predictive models. Prior work has focused either on analytical approaches, which cannot manage all functions, or on data-driven approaches, which may have computational difficulties or lack interpretable marginal predictive distributions. We develop a methodology introducing Gaussian process surrogates in lieu of the original mechanistic models. We thereby extend existing design and model discrimination methods developed for analytical models to cases of non-analytical models in a computationally efficient manner.