Physics-informed machine learning (PIML) is crucial in modern traffic flow modeling because it combines the benefits of both physics-based and data-driven approaches. In conventional PIML, physical information is typically incorporated by constructing a hybrid loss function that combines data-driven loss and physics loss through linear scalarization. The goal is to find a trade-off between these two objectives to improve the accuracy of model predictions. However, from a mathematical perspective, linear scalarization is limited to identifying only the convex region of the Pareto front, as it treats data-driven and physics losses as separate objectives. Given that most PIML loss functions are non-convex, linear scalarization restricts the achievable trade-off solutions. Moreover, tuning the weighting coefficients for the two loss components can be both time-consuming and computationally challenging. To address these limitations, this paper introduces a paradigm shift in PIML by reformulating the training process as a multi-objective optimization problem, treating data-driven loss and physics loss independently. We apply several multi-gradient descent algorithms (MGDAs), including traditional multi-gradient descent (TMGD) and dual cone gradient descent (DCGD), to explore the Pareto front in this multi-objective setting. These methods are evaluated on both macroscopic and microscopic traffic flow models. In the macroscopic case, MGDAs achieved comparable performance to traditional linear scalarization methods. Notably, in the microscopic case, MGDAs significantly outperformed their scalarization-based counterparts, demonstrating the advantages of a multi-objective optimization approach in complex PIML scenarios.

Estimating heterogeneous treatment effects (HTEs) is crucial for personalized decision-making. However, this task is challenging in survival analysis, which includes time-to-event data with censored outcomes (e.g., due to study dropout). In this paper, we propose a toolbox of novel orthogonal survival learners to estimate HTEs from time-to-event data under censoring. Our learners have three main advantages: (i) we show that learners from our toolbox are guaranteed to be orthogonal and thus come with favorable theoretical properties; (ii) our toolbox allows for incorporating a custom weighting function, which can lead to robustness against different types of low overlap, and (iii) our learners are model-agnostic (i.e., they can be combined with arbitrary machine learning models). We instantiate the learners from our toolbox using several weighting functions and, as a result, propose various neural orthogonal survival learners. Some of these coincide with existing survival learners (including survival versions of the DR- and R-learner), while others are novel and further robust w.r.t. low overlap regimes specific to the survival setting (i.e., survival overlap and censoring overlap). We then empirically verify the effectiveness of our learners for HTE estimation in different low-overlap regimes through numerical experiments. In sum, we provide practitioners with a large toolbox of learners that can be used for randomized and observational studies with censored time-to-event data.

Machine learning (ML) primarily evolved to solve "prediction problems." The first stage of two-stage least squares (2SLS) is a prediction problem, suggesting potential gains from ML first-stage assistance. However, little guidance exists on when ML helps 2SLS$\unicode{x2014}$or when it hurts. We investigate the implications of inserting ML into 2SLS, decomposing the bias into three informative components. Mechanically, ML-in-2SLS procedures face issues common to prediction and causal-inference settings$\unicode{x2014}$and their interaction. Through simulation, we show linear ML methods (e.g., post-Lasso) work well, while nonlinear methods (e.g., random forests, neural nets) generate substantial bias in second-stage estimates$\unicode{x2014}$potentially exceeding the bias of endogenous OLS.

Cooperative game theory methods, notably Shapley values, have significantly enhanced machine learning (ML) interpretability. However, existing explainable AI (XAI) frameworks mainly attribute average model predictions, overlooking predictive uncertainty. This work addresses that gap by proposing a novel, model-agnostic uncertainty attribution (UA) method grounded in conformal prediction (CP). By defining cooperative games where CP interval properties-such as width and bounds-serve as value functions, we systematically attribute predictive uncertainty to input features. Extending beyond the traditional Shapley values, we use the richer class of Harsanyi allocations, and in particular the proportional Shapley values, which distribute attribution proportionally to feature importance. We propose a Monte Carlo approximation method with robust statistical guarantees to address computational feasibility, significantly improving runtime efficiency. Our comprehensive experiments on synthetic benchmarks and real-world datasets demonstrate the practical utility and interpretative depth of our approach. By combining cooperative game theory and conformal prediction, we offer a rigorous, flexible toolkit for understanding and communicating predictive uncertainty in high-stakes ML applications.

This work investigates the use of Wasserstein correlation -- a normalized measure of statistical dependence based on the Wasserstein distance between a joint distribution and the product of its marginals -- for unsupervised representation learning. Unlike, for example, contrastive methods, which naturally cluster classes in the latent space, we find that an (auto)encoder trained to maximize Wasserstein correlation between the input and encoded distributions instead acts as a compressor, reducing dimensionality while approximately preserving the topological and geometric properties of the input distribution. More strikingly, we show that Wasserstein correlation maximization can be used to arrive at an (auto)encoder -- either trained from scratch, or else one that extends a frozen, pretrained model -- that is approximately invariant to a chosen augmentation, or collection of augmentations, and that still approximately preserves the structural properties of the non-augmented input distribution. To do this, we first define the notion of an augmented encoder using the machinery of Markov-Wasserstein kernels. When the maximization objective is then applied to the augmented encoder, as opposed to the underlying, deterministic encoder, the resulting model exhibits the desired invariance properties. Finally, besides our experimental results, which show that even simple feedforward networks can be imbued with invariants or can, alternatively, be used to impart invariants to pretrained models under this training process, we additionally establish various theoretical results for optimal transport-based dependence measures. Code is available at https://github.com/keenan-eikenberry/wasserstein_correlation_maximization .

This paper considers the estimation of quantiles via a smoothed version of the stochastic gradient descent (SGD) algorithm. By smoothing the score function in the conventional SGD quantile algorithm, we achieve monotonicity in the quantile level in that the estimated quantile curves do not cross. We derive non-asymptotic tail probability bounds for the smoothed SGD quantile estimate both for the case with and without Polyak-Ruppert averaging. For the latter, we also provide a uniform Bahadur representation and a resulting Gaussian approximation result. Numerical studies show good finite sample behavior for our theoretical results.

We consider the problem of inferring the conditional independence graph (CIG) of high-dimensional Gaussian vectors from multi-attribute data. Most existing methods for graph estimation are based on single-attribute models where one associates a scalar random variable with each node. In multi-attribute graphical models, each node represents a random vector. In this paper we provide a unified theoretical analysis of multi-attribute graph learning using a penalized log-likelihood objective function. We consider both convex (sparse-group lasso) and sparse-group non-convex (log-sum and smoothly clipped absolute deviation (SCAD) penalties) penalty/regularization functions. An alternating direction method of multipliers (ADMM) approach coupled with local linear approximation to non-convex penalties is presented for optimization of the objective function. For non-convex penalties, theoretical analysis establishing local consistency in support recovery, local convexity and precision matrix estimation in high-dimensional settings is provided under two sets of sufficient conditions: with and without some irrepresentability conditions. We illustrate our approaches using both synthetic and real-data numerical examples. In the synthetic data examples the sparse-group log-sum penalized objective function significantly outperformed the lasso penalized as well as SCAD penalized objective functions with $F_1$-score and Hamming distance as performance metrics.

Fair classification is a critical challenge that has gained increasing importance due to international regulations and its growing use in high-stakes decision-making settings. Existing methods often rely on adversarial learning or distribution matching across sensitive groups; however, adversarial learning can be unstable, and distribution matching can be computationally intensive. To address these limitations, we propose a novel approach based on the characteristic function distance. Our method ensures that the learned representation contains minimal sensitive information while maintaining high effectiveness for downstream tasks. By utilizing characteristic functions, we achieve a more stable and efficient solution compared to traditional methods. Additionally, we introduce a simple relaxation of the objective function that guarantees fairness in common classification models with no performance degradation. Experimental results on benchmark datasets demonstrate that our approach consistently matches or achieves better fairness and predictive accuracy than existing methods. Moreover, our method maintains robustness and computational efficiency, making it a practical solution for real-world applications.

Isolation Forest (iForest) stands out as a widely-used unsupervised anomaly detector valued for its exceptional runtime efficiency and performance on large-scale tasks. Despite its widespread adoption, a theoretical foundation explaining iForest's success remains unclear. This paper theoretically investigates the conditions and extent of iForest's effectiveness by analyzing its inductive bias through the formulation of depth functions and growth processes. Since directly analyzing the depth function proves intractable due to iForest's random splitting mechanism, we model the growth process of iForest as a random walk, enabling us to derive the expected depth function using transition probabilities. Our case studies reveal key inductive biases: iForest exhibits lower sensitivity to central anomalies while demonstrating greater parameter adaptability compared to $k$-Nearest Neighbor anomaly detectors. Our study provides theoretical understanding of the effectiveness of iForest and establishes a foundation for further theoretical exploration.

Benign overfitting is a phenomenon in machine learning where a model perfectly fits (interpolates) the training data, including noisy examples, yet still generalizes well to unseen data. Understanding this phenomenon has attracted considerable attention in recent years. In this work, we introduce a conceptual shift, by focusing on almost benign overfitting, where models simultaneously achieve both arbitrarily small training and test errors. This behavior is characteristic of neural networks, which often achieve low (but non-zero) training error while still generalizing well. We hypothesize that this almost benign overfitting can emerge even in classical regimes, by analyzing how the interaction between sample size and model complexity enables larger models to achieve both good training fit but still approach Bayes-optimal generalization. We substantiate this hypothesis with theoretical evidence from two case studies: (i) kernel ridge regression, and (ii) least-squares regression using a two-layer fully connected ReLU neural network trained via gradient flow. In both cases, we overcome the strong assumptions often required in prior work on benign overfitting. Our results on neural networks also provide the first generalization result in this setting that does not rely on any assumptions about the underlying regression function or noise, beyond boundedness. Our analysis introduces a novel proof technique based on decomposing the excess risk into estimation and approximation errors, interpreting gradient flow as an implicit regularizer, that helps avoid uniform convergence traps. This analysis idea could be of independent interest.