Reliable estimation of feature contributions in machine learning models is essential for trust, transparency and regulatory compliance, especially when models are proprietary or otherwise operate as black boxes. While permutation-based methods are a standard tool for this task, classical implementations rely on repeated random permutations, introducing computational overhead and stochastic instability. In this paper, we show that by replacing multiple random permutations with a single, deterministic, and optimal permutation, we achieve a method that retains the core principles of permutation-based importance while being non-random, faster, and more stable. We validate this approach across nearly 200 scenarios, including real-world household finance and credit risk applications, demonstrating improved bias-variance tradeoffs and accuracy in challenging regimes such as small sample sizes, high dimensionality, and low signal-to-noise ratios. Finally, we introduce Systemic Variable Importance, a natural extension designed for model stress-testing that explicitly accounts for feature correlations. This framework provides a transparent way to quantify how shocks or perturbations propagate through correlated inputs, revealing dependencies that standard variable importance measures miss. Two real-world case studies demonstrate how this metric can be used to audit models for hidden reliance on protected attributes (e.g., gender or race), enabling regulators and practitioners to assess fairness and systemic risk in a principled and computationally efficient manner.

We tackle the problem of predicting the number of optimization steps that a pre-trained deep network needs to converge to a given value of the loss function. To do so, we leverage the fact that the training dynamics of a deep network during fine-tuning are well approximated by those of a linearized model. This allows us to approximate the training loss and accuracy at any point during training by solving a low-dimensional Stochastic Differential Equation (SDE) in function space. Using this result, we are able to predict the time it takes for Stochastic Gradient Descent (SGD) to fine-tune a model to a given loss without having to perform any training. In our experiments, we are able to predict training time of a ResNet within a 20\% error margin on a variety of datasets and hyper-parameters, at a 30 to 45-fold reduction in cost compared to actual training. We also discuss how to further reduce the computational and memory cost of our method, and in particular we show that by exploiting the spectral properties of the gradients' matrix it is possible to predict training time on a large dataset while processing only a subset of the samples.

Many learning algorithms, such as stochastic gradient descent, are affected by the order in which training examples are used. It is often observed that sampling the training examples without-replacement, also known as random reshuffling, causes learning algorithms to converge faster. We give a counterexample to the Operator Inequality of Noncommutative Arithmetic and Geometric Means, a longstanding conjecture that relates to the performance of random reshuffling in learning algorithms (Recht and Ré, Toward a noncommutative arithmetic-geometric mean inequality: conjectures, case-studies, and consequences, COLT 2012). We use this to give an example of a learning task and algorithm for which with-replacement random sampling actually outperforms random reshuffling.

One of the most efficient methods to solve L2 -regularized primal problems, such as logistic regression and linear support vector machine (SVM) classification, is the widely used trust region Newton algorithm, TRON. While TRON has recently been shown to enjoy substantial speedups on shared-memory multi-core systems, exploiting graphical processing units (GPUs) to speed up the method is significantly more difficult, owing to the highly complex and heavily sequential nature of the algorithm. In this work, we show that using judicious GPU-optimization principles, TRON training time for different losses and feature representations may be drastically reduced. For sparse feature sets, we show that using GPUs to train logistic regression classifiers in LIBLINEAR is up to an order-of-magnitude faster than solely using multithreading. For dense feature sets-which impose far more stringent memory constraints-we show that GPUs substantially reduce the lengthy SVM learning times required for state-of-the-art proteomics analysis, leading to dramatic improvements over recently proposed speedups. Furthermore, we show how GPU speedups may be mixed with multithreading to enable such speedups when the dataset is too large for GPU memory requirements; on a massive dense proteomics dataset of nearly a quarter-billion data instances, these mixed-architecture speedups reduce SVM analysis time from over half a week to less than a single day while using limited GPU memory.

In this paper, we study a class of stochastic bilevel optimization problems, also known as stochastic simple bilevel optimization, where we minimize a smooth stochastic objective function over the optimal solution set of another stochastic convex optimization problem. We introduce novel stochastic bilevel optimization methods that locally approximate the solution set of the lower-level problem via a stochastic cutting plane, and then run a conditional gradient update with variance reduction techniques to control the error induced by using stochastic gradients. For the case that the upper-level function is convex, our method requires $\mathcal{O}(\max\\{1/\epsilon_f^{2},1/\epsilon_g^{2}\\}) $ stochastic oracle queries to obtain a solution that is $\epsilon_f$-optimal for the upper-level and $\epsilon_g$-optimal for the lower-level.

The sampling of probability distributions specified up to a normalization constant is an important problem in both machine learning and statistical mechanics. While classical stochastic sampling methods such as Markov Chain Monte Carlo (MCMC) or Langevin Dynamics (LD) can suffer from slow mixing times there is a growing interest in using normalizing flows in order to learn the transformation of a simple prior distribution to the given target distribution. Here we propose a generalized and combined approach to sample target densities: Stochastic Normalizing Flows (SNF) - an arbitrary sequence of deterministic invertible functions and stochastic sampling blocks. We show that stochasticity overcomes expressivity limitations of normalizing flows resulting from the invertibility constraint, whereas trainable transformations between sampling steps improve efficiency of pure MCMC/LD along the flow. By invoking ideas from non-equilibrium statistical mechanics we derive an efficient training procedure by which both the sampler's and the flow's parameters can be optimized end-to-end, and by which we can compute exact importance weights without having to marginalize out the randomness of the stochastic blocks. We illustrate the representational power, sampling efficiency and asymptotic correctness of SNFs on several benchmarks including applications to sampling molecular systems in equilibrium.

We provide practical, efficient, and nonparametric methods for auditing the fairness of deployed classification and regression models. Whereas previous work relies on a fixed-sample size, our methods are sequential and allow for the continuous monitoring of incoming data, making them highly amenable to tracking the fairness of real-world systems. We also allow the data to be collected by a probabilistic policy as opposed to sampled uniformly from the population. This enables auditing to be conducted on data gathered for another purpose. Moreover, this policy may change over time and different policies may be used on different subpopulations. Finally, our methods can handle distribution shift resulting from either changes to the model or changes in the underlying population. Our approach is based on recent progress in anytime-valid inference and game-theoretic statistics---the ``testing by betting'' framework in particular. These connections ensure that our methods are interpretable, fast, and easy to implement. We demonstrate the efficacy of our approach on three benchmark fairness datasets.

Understanding the training dynamics of deep learning models is perhaps a necessary step toward demystifying the effectiveness of these models. In particular, how do training data from different classes gradually become separable in their feature spaces when training neural networks using stochastic gradient descent?

In this paper, we comprehensively reveal the learning dynamics of normalized neural network using Stochastic Gradient Descent (with momentum) and Weight Decay (WD), named as Spherical Motion Dynamics (SMD). Most related works focus on studying behavior of equilibrium state, i.e. assuming weight norm remains unchanged. However, their discussion on why this equilibrium can be reached is either absent or less convincing. Our work directly explores the cause of equilibrium, as a special state of SMD. Specifically, 1) we introduce the assumptions that can lead to equilibrium state in SMD, and prove equilibrium can be reached in a linear rate regime under given assumptions; 2) we propose ``angular update as a substitute for effective learning rate to depict the state of SMD, and derive the theoretical value of angular update in equilibrium state; 3) we verify our assumptions and theoretical results on various large-scale computer vision tasks including ImageNet and MSCOCO with standard settings. Experiment results show our theoretical findings agree well with empirical observations. We also show that the behavior of angular update in SMD can produce interesting effect to the optimization of neural network in practice.

We theoretically analyze the typical learning performance of $\ell_{1}$-regularized linear regression ($\ell_1$-LinR) for Ising model selection using the replica method from statistical mechanics. For typical random regular graphs in the paramagnetic phase, an accurate estimate of the typical sample complexity of $\ell_1$-LinR is obtained. Remarkably, despite the model misspecification, $\ell_1$-LinR is model selection consistent with the same order of sample complexity as $\ell_{1}$-regularized logistic regression ($\ell_1$-LogR), i.e., $M=\mathcal{O}\left(\log N\right)$, where $N$ is the number of variables of the Ising model. Moreover, we provide an efficient method to accurately predict the non-asymptotic behavior of $\ell_1$-LinR for moderate $M, N$, such as precision and recall. Simulations show a fairly good agreement between theoretical predictions and experimental results, even for graphs with many loops, which supports our findings. Although this paper mainly focuses on $\ell_1$-LinR, our method is readily applicable for precisely characterizing the typical learning performances of a wide class of $\ell_{1}$-regularized $M$-estimators including $\ell_1$-LogR and interaction screening.