High-dimensional spaces have challenged Bayesian optimization (BO). Existing methods aim to overcome this so-called curse of dimensionality by carefully encoding structural assumptions, from locality to sparsity to smoothness, into the optimization procedure. Surprisingly, we demonstrate that these approaches are outperformed by arguably the simplest method imaginable: Bayesian linear regression. After applying a geometric transformation to avoid boundary-seeking behavior, Gaussian processes with linear kernels match state-of-the-art performance on tasks with 60- to 6,000-dimensional search spaces. Linear models offer numerous advantages over their non-parametric counterparts: they afford closed-form sampling and their computation scales linearly with data, a fact we exploit on molecular optimization tasks with > 20,000 observations. Coupled with empirical analyses, our results suggest the need to depart from past intuitions about BO methods in high-dimensional spaces.

Modern artificial intelligence systems make critical decisions yet often fail silently when uncertain -- even well-calibrated models provide no mechanism to identify \textit{which specific predictions} are unreliable. We develop a geometric framework addressing both calibration and instance-level uncertainty quantification for neural network probability outputs. Treating probability vectors as points on the $(c-1)$-dimensional probability simplex equipped with the Fisher--Rao metric, we construct: (i) Additive Log-Ratio (ALR) calibration maps that reduce exactly to Platt scaling for binary problems while extending naturally to multi-class settings, and (ii) geometric reliability scores that translate calibrated probabilities into actionable uncertainty measures, enabling principled deferral of ambiguous predictions to human review. Theoretical contributions include: consistency of the calibration estimator at rate $O_p(n^{-1/2})$ via M-estimation theory (Theorem~1), and tight concentration bounds for reliability scores with explicit sub-Gaussian parameters enabling sample size calculations for validation set design (Theorem~2). We conjecture Neyman--Pearson optimality of our neutral zone construction based on connections to Bhattacharyya coefficients. Empirical validation on Adeno-Associated Virus classification demonstrates that the two-stage framework captures 72.5\% of errors while deferring 34.5\% of samples, reducing automated decision error rates from 16.8\% to 6.9\%. Notably, calibration alone yields marginal accuracy gains; the operational benefit arises primarily from the reliability scoring mechanism, which applies to any well-calibrated probability output. This work bridges information geometry and statistical learning, offering formal guarantees for uncertainty-aware classification in applications requiring rigorous validation.

We study streaming data with categorical features where the vocabulary of categorical feature values is changing and can even grow unboundedly over time. Feature hashing is commonly used as a pre-processing step to map these categorical values into a feature space of fixed size before learning their embeddings. While these methods have been developed and evaluated for offline or batch settings, in this paper we consider online settings. We show that deterministic embeddings are sensitive to the arrival order of categories and suffer from forgetting in online learning, leading to performance deterioration. To mitigate this issue, we propose a probabilistic hash embedding (PHE) model that treats hash embeddings as stochastic and applies Bayesian online learning to learn incrementally from data. Based on the structure of PHE, we derive a scalable inference algorithm to learn model parameters and infer/update the posteriors of hash embeddings and other latent variables. Our algorithm (i) can handle an evolving vocabulary of categorical items, (ii) is adaptive to new items without forgetting old items, (iii) is implementable with a bounded set of parameters that does not grow with the number of distinct observed values on the stream, and (iv) is invariant to the item arrival order. Experiments in classification, sequence modeling, and recommendation systems in online learning setups demonstrate the superior performance of PHE while maintaining high memory efficiency (consumes as low as 2~4 memory of a one-hot embedding table). Supplementary materials are at https://github.com/aodongli/probabilistic-hash-embeddings

Feature selection has remained a daunting challenge in machine learning and artificial intelligence, where increasingly complex, high-dimensional datasets demand principled strategies for isolating the most informative predictors. Despite widespread adoption, many established techniques suffer from notable limitations; some incur substantial computational cost, while others offer no definite statistical driven stopping criteria or assesses the significance of their importance scores. A common heuristic approach introduces multiple random noise features and retains all predictors ranked above the strongest noise feature. Although intuitive, this strategy lacks theoretical justification and depends heavily on heuristics. This paper proposes a novel feature selection method that addresses these limitations. Our approach introduces multiple random noise features and evaluates each feature's importance against the maximum importance value among these noise features incorporating a non-parametric bootstrap-based hypothesis testing framework to establish a solid theoretical foundation. We establish the conceptual soundness of our approach through statistical derivations that articulate the principles guiding the design of our algorithm. To evaluate its reliability, we generated simulated datasets under controlled statistical settings and benchmarked performance against Boruta and Knockoff-based methods, observing consistently stronger recovery of meaningful signal. As a demonstration of practical utility, we applied the technique across diverse real-world datasets, where it surpassed feature selection techniques including Boruta, RFE, and Extra Trees. Hence, the method emerges as a robust algorithm for principled feature selection, enabling the distillation of informative predictors that support reliable inference, enhanced predictive performance, and efficient computation.

Adversarial machine learning challenges the assumption that the underlying distribution remains consistent throughout the training and implementation of a prediction model. In particular, adversarial evasion considers scenarios where adversaries adapt their data to influence particular outcomes from established prediction models, such scenarios arise in applications such as spam email filtering, malware detection and fake-image generation, where security methods must be actively updated to keep up with the ever-improving generation of malicious data. Game theoretic models have been shown to be effective at modelling these scenarios and hence training resilient predictors against such adversaries. Recent advancements in the use of pessimistic bilevel optimsiation which remove assumptions about the convexity and uniqueness of the adversary's optimal strategy have proved to be particularly effective at mitigating threats to classifiers due to its ability to capture the antagonistic nature of the adversary. However, this formulation has not yet been adapted to regression scenarios. This article serves to propose a pessimistic bilevel optimisation program for regression scenarios which makes no assumptions on the convexity or uniqueness of the adversary's solutions.

Fairness in clinical prediction models remains a persistent challenge, particularly in high-stakes applications such as spinal fusion surgery for scoliosis, where patient outcomes exhibit substantial heterogeneity. Many existing fairness approaches rely on coarse demographic adjustments or post-hoc corrections, which fail to capture the latent structure of clinical populations and may unintentionally reinforce bias. We propose FAIR-MTL, a fairness-aware multitask learning framework designed to provide equitable and fine-grained prediction of postoperative complication severity. Instead of relying on explicit sensitive attributes during model training, FAIR-MTL employs a data-driven subgroup inference mechanism. We extract a compact demographic embedding, and apply k-means clustering to uncover latent patient subgroups that may be differentially affected by traditional models. These inferred subgroup labels determine task routing within a shared multitask architecture. During training, subgroup imbalance is mitigated through inverse-frequency weighting, and regularization prevents overfitting to smaller groups. Applied to postoperative complication prediction with four severity levels, FAIR-MTL achieves an AUC of 0.86 and an accuracy of 75%, outperforming single-task baselines while substantially reducing bias. For gender, the demographic parity difference decreases to 0.055 and equalized odds to 0.094; for age, these values reduce to 0.056 and 0.148, respectively. Model interpretability is ensured through SHAP and Gini importance analyses, which consistently highlight clinically meaningful predictors such as hemoglobin, hematocrit, and patient weight. Our findings show that incorporating unsupervised subgroup discovery into a multitask framework enables more equitable, interpretable, and clinically actionable predictions for surgical risk stratification.

Chaos is a fundamental feature of many complex dynamical systems, including weather systems and fluid turbulence. These systems are inherently difficult to predict due to their extreme sensitivity to initial conditions. Many chaotic systems are dissipative and ergodic, motivating data-driven models that aim to learn invariant statistical properties over long time horizons. While recent models have shown empirical success in preserving invariant statistics, they are prone to generating unbounded predictions, which prevent meaningful statistics evaluation. To overcome this, we introduce the Energy-Constrained Operator (ECO) that simultaneously learns the system dynamics while enforcing boundedness in predictions. We leverage concepts from control theory to develop algebraic conditions based on a learnable energy function, ensuring the learned dynamics is dissipative. ECO enforces these algebraic conditions through an efficient closed-form quadratic projection layer, which provides provable trajectory boundedness. To our knowledge, this is the first work establishing such formal guarantees for data-driven chaotic dynamics models. Additionally, the learned invariant level set provides an outer estimate for the strange attractor, a complex structure that is computationally intractable to characterize. We demonstrate empirical success in ECO's ability to generate stable long-horizon forecasts, capturing invariant statistics on systems governed by chaotic PDEs, including the Kuramoto--Sivashinsky and the Navier--Stokes equations.

Accurate yet efficient surrogate models are essential for large-scale simulations of partial differential equations (PDEs), particularly for uncertainty quantification (UQ) tasks that demand hundreds or thousands of evaluations. We develop a physics-inspired graph neural network (GNN) surrogate that operates directly on unstructured meshes and leverages the flexibility of graph attention. To improve both training efficiency and generalization properties of the model, we introduce a domain decomposition (DD) strategy that partitions the mesh into subdomains, trains local GNN surrogates in parallel, and aggregates their predictions. We then employ transfer learning to fine-tune models across subdomains, accelerating training and improving accuracy in data-limited settings. Applied to ice sheet simulations, our approach accurately predicts full-field velocities on high-resolution meshes, substantially reduces training time relative to training a single global surrogate model, and provides a ripe foundation for UQ objectives. Our results demonstrate that graph-based DD, combined with transfer learning, provides a scalable and reliable pathway for training GNN surrogates on massive PDE-governed systems, with broad potential for application beyond ice sheet dynamics.

Last-layer retraining (LLR) methods -- wherein the last layer of a neural network is reinitialized and retrained on a held-out set following ERM training -- have garnered interest as an efficient approach to rectify dependence on spurious correlations and improve performance on minority groups. Surprisingly, LLR has been found to improve worst-group accuracy even when the held-out set is an imbalanced subset of the training set. We initially hypothesize that this ``unreasonable effectiveness'' of LLR is explained by its ability to mitigate neural collapse through the held-out set, resulting in the implicit bias of gradient descent benefiting robustness. Our empirical investigation does not support this hypothesis. Instead, we present strong evidence for an alternative hypothesis: that the success of LLR is primarily due to better group balance in the held-out set. We conclude by showing how the recent algorithms CB-LLR and AFR perform implicit group-balancing to elicit a robustness improvement.

In this work, we investigate the potential of weights to serve as effective representations, focusing on neural fields. Our key insight is that constraining the optimization space through a pre-trained base model and low-rank adaptation (LoRA) can induce structure in weight space. Across reconstruction, generation, and analysis tasks on 2D and 3D data, we find that multiplicative LoRA weights achieve high representation quality while exhibiting distinctiveness and semantic structure. When used with latent diffusion models, multiplicative LoRA weights enable higher-quality generation than existing weight-space methods.