This paper addresses structured out-of-distribution (OOD) testing in high-stakes machine learning applications. Traditional conformal methods rely on joint exchangeability, making it difficult to incorporate auxiliary information such as spatiotemporal or grouping structures. To overcome this limitation, we propose the structure-adaptive conformal q-value (SCQ), a significance index that integrates individual test evidence with structural patterns. We also develop pseudo-score-guided transductive automated model selection (P-TAMS), which adapts conformalized model selection to structured OOD testing across a toolbox of candidate models. Together, SCQ and P-TAMS form a unified framework under pairwise exchangeability, providing finite-sample error-rate control, improved power, and enhanced interpretability. Experiments on simulated and real data demonstrate that the proposed approach controls the false discovery rate and performs well across diverse settings.

Neural processes (NPs) are models for transfer learning with properties reminiscent of Gaussian Processes (GPs). They are adept at modelling data consisting of few observations of many related functions on the same input space and are trained by minimizing a variational objective, which is computationally much less expensive than the Bayesian updating required by GPs. So far, most studies of NPs have focused on low-dimensional datasets which are not representative of realistic transfer learning tasks. Drug discovery is one application area that is characterized by datasets consisting of many chemical properties or functions which are sparsely observed, yet depend on shared features or representations of the molecular inputs. This paper applies the conditional neural process (CNP) to DOCKSTRING, a dataset of docking scores for benchmarking ML models. CNPs show competitive performance in few-shot learning tasks relative to supervised learning baselines common in chemoinformatics, as well as an alternative model for transfer learning based on pre-training and refining neural network regressors. We present a Bayesian optimization experiment which showcases the probabilistic nature of CNPs and discuss shortcomings of the model in uncertainty quantification.

Purpose: When a learner fails to reach a milestone, educators often wonder if there had been any warning signs that could have allowed them to intervene sooner. Machine learning can predict which students are at risk of failing a high-stakes certification exam. If predictions can be made well in advance of the exam, then educators can meaningfully intervene before students take the exam to reduce the chances of a failing score. Methods: Using already-collected, first-year student assessment data from five cohorts in a Master of Physician Assistant Studies program, the authors implement an "adaptive minimum match" version of the k-nearest neighbors algorithm (AMMKNN), using changing numbers of neighbors to predict each student's future exam scores on the Physician Assistant National Certifying Examination (PANCE). Validation occurred in two ways: Leave-one-out cross-validation (LOOCV) and evaluating the predictions in a new cohort. Results: AMMKNN achieved an accuracy of 93% in LOOCV. AMMKNN generates a predicted PANCE score for each student, one year before they are scheduled to take the exam. Students can then be classified into extra support, optional extra support, or no extra support groups. The educator then has one year to provide the appropriate customized support to each category of student. Conclusions: Predictive analytics can identify at-risk students, so they can receive additional support or remediation when preparing for high-stakes certification exams. Educators can use the included methods and code to generate predicted test outcomes for students. The authors recommend that educators use this or similar predictive methods responsibly and transparently, as one of many tools used to support students.

We consider Model-Agnostic Meta-Learning (MAML) methods for Reinforcement Learning (RL) problems where the goal is to find a policy (using data from several tasks represented by Markov Decision Processes (MDPs)) that can be updated by one step of stochastic policy gradient for the realized MDP. In particular, using stochastic gradients in MAML update step is crucial for RL problems since computation of exact gradients requires access to a large number of possible trajectories. For this formulation, we propose a variant of the MAML method, named Stochastic Gradient Meta-Reinforcement Learning (SG-MRL), and study its convergence properties. We derive the iteration and sample complexity of SG-MRL to find an $\epsilon$-first-order stationary point, which, to the best of our knowledge, provides the first convergence guarantee for model-agnostic meta-reinforcement learning algorithms. We further show how our results extend to the case where more than one step of stochastic policy gradient method is used in the update during the test time.

A classifier’s low confidence in prediction is often indicative of whether its prediction will be wrong; in this case, inputs are called known unknowns. In contrast, unknown unknowns (UUs) are inputs on which a classifier makes a high confidence mistake. Identifying UUs is especially important in safety-critical domains like medicine (diagnosis) and law (recidivism prediction). Previous work by Lakkaraju et al. (2017) on identifying unknown unknowns assumes that the utility of each revealed UU is independent of the others, rather than considering the set holistically. While this assumption yields an efficient discovery algorithm, we argue that it produces an incomplete understanding of the classifier’s limitations. In response, this paper proposes a new class of utility models that rewards how well the discovered UUs cover (or "explain") a sample distribution of expected queries. Although choosing an optimal cover is intractable, even if the UUs were known, our utility model is monotone submodular, affording a greedy discovery strategy. Experimental results on four datasets show that our method outperforms bandit-based approaches and achieves within 60.9% utility of an omniscient, tractable upper bound.