Bin Yu

Neil Mallinar, Austin Zane, Spencer Frei et al.

Transfer learning is a critical part of real-world machine learning deployments and has been extensively studied in experimental works with overparameterized neural networks. However, even in the simplest setting of linear regression a notable gap still exists in the theoretical understanding of transfer learning. In-distribution research on high-dimensional linear regression has led to the identification of a phenomenon known as \textit{benign overfitting}, in which linear interpolators overfit to noisy training labels and yet still generalize well. This behavior occurs under specific conditions on the source covariance matrix and input data dimension. Therefore, it is natural to wonder how such high-dimensional linear models behave under transfer learning. We prove the first non-asymptotic excess risk bounds for benignly-overfit linear interpolators in the transfer learning setting. From our analysis, we propose a taxonomy of \textit{beneficial} and \textit{malignant} covariate shifts based on the degree of overparameterization. We follow our analysis with empirical studies that show these beneficial and malignant covariate shifts for linear interpolators on real image data, and for fully-connected neural networks in settings where the input data dimension is larger than the training sample size.

Bin Yu, Xinming Wang, Shijie Lian et al.

Large language models (LLMs) have shown remarkable progress in complex reasoning tasks, largely enabled by test-time scaling (TTS) paradigms that allocate additional compute during inference. Among these, external TTS (particularly the Best-of-N selection paradigm) yields scalable performance improvements by selecting from multiple independently generated reasoning trajectories. However, this approach faces key limitations: (i) the high computational overhead of deploying process reward models, (ii) the underutilization of the LLM's intrinsic latent representations. We introduce TrajSelector, an efficient and effective Best-of-N framework that exploit the hidden states in the sampler LLM for process-level scoring. A lightweight verifier (with only 0.6B parameters) evaluates the quality of step-wise trajectory, and then aggregates these scores to identify the optimal reasoning trajectory. Our framework employs a fully data-driven, end-to-end training recipe that eliminates reliance on massive step-level annotations. Experiential results across five benchmarks demonstrate that TrajSelector delivers consistent performance gains. In Best-of-32 settings, it surpasses majority voting by 4.61% accuracy and outperforms existing process reward models by 4.31% to 12.21%, all while maintaining lower inference costs.

Yuansi Chen, Raaz Dwivedi, Martin J. Wainwright et al.

Hamiltonian Monte Carlo (HMC) is a state-of-the-art Markov chain Monte Carlo sampling algorithm for drawing samples from smooth probability densities over continuous spaces. We study the variant most widely used in practice, Metropolized HMC with the Störmer-Verlet or leapfrog integrator, and make two primary contributions. First, we provide a non-asymptotic upper bound on the mixing time of the Metropolized HMC with explicit choices of step-size and number of leapfrog steps. This bound gives a precise quantification of the faster convergence of Metropolized HMC relative to simpler MCMC algorithms such as the Metropolized random walk, or Metropolized Langevin algorithm. Second, we provide a general framework for sharpening mixing time bounds of Markov chains initialized at a substantial distance from the target distribution over continuous spaces. We apply this sharpening device to the Metropolized random walk and Langevin algorithms, thereby obtaining improved mixing time bounds from a non-warm initial distribution.

Raaz Dwivedi, Yuansi Chen, Martin J. Wainwright et al.

We consider the problem of sampling from a strongly log-concave density in $\mathbb{R}^d$, and prove a non-asymptotic upper bound on the mixing time of the Metropolis-adjusted Langevin algorithm (MALA). The method draws samples by simulating a Markov chain obtained from the discretization of an appropriate Langevin diffusion, combined with an accept-reject step. Relative to known guarantees for the unadjusted Langevin algorithm (ULA), our bounds show that the use of an accept-reject step in MALA leads to an exponentially improved dependence on the error-tolerance. Concretely, in order to obtain samples with TV error at most $δ$ for a density with condition number $κ$, we show that MALA requires $\mathcal{O} \big(κd \log(1/δ) \big)$ steps, as compared to the $\mathcal{O} \big(κ^2 d/δ^2 \big)$ steps established in past work on ULA. We also demonstrate the gains of MALA over ULA for weakly log-concave densities. Furthermore, we derive mixing time bounds for the Metropolized random walk (MRW) and obtain $\mathcal{O}(κ)$ mixing time slower than MALA. We provide numerical examples that support our theoretical findings, and demonstrate the benefits of Metropolis-Hastings adjustment for Langevin-type sampling algorithms.

Yuansi Chen, Raaz Dwivedi, Martin J. Wainwright et al.

We propose and analyze two new MCMC sampling algorithms, the Vaidya walk and the John walk, for generating samples from the uniform distribution over a polytope. Both random walks are sampling algorithms derived from interior point methods. The former is based on volumetric-logarithmic barrier introduced by Vaidya whereas the latter uses John's ellipsoids. We show that the Vaidya walk mixes in significantly fewer steps than the logarithmic-barrier based Dikin walk studied in past work. For a polytope in $\mathbb{R}^d$ defined by $n >d$ linear constraints, we show that the mixing time from a warm start is bounded as $\mathcal{O}(n^{0.5}d^{1.5})$, compared to the $\mathcal{O}(nd)$ mixing time bound for the Dikin walk. The cost of each step of the Vaidya walk is of the same order as the Dikin walk, and at most twice as large in terms of constant pre-factors. For the John walk, we prove an $\mathcal{O}(d^{2.5}\cdot\log^4(n/d))$ bound on its mixing time and conjecture that an improved variant of it could achieve a mixing time of $\mathcal{O}(d^2\cdot\text{polylog}(n/d))$. Additionally, we propose variants of the Vaidya and John walks that mix in polynomial time from a deterministic starting point. The speed-up of the Vaidya walk over the Dikin walk are illustrated in numerical examples.

Ping Ma, Michael W. Mahoney, Bin Yu

One popular method for dealing with large-scale data sets is sampling. For example, by using the empirical statistical leverage scores as an importance sampling distribution, the method of algorithmic leveraging samples and rescales rows/columns of data matrices to reduce the data size before performing computations on the subproblem. This method has been successful in improving computational efficiency of algorithms for matrix problems such as least-squares approximation, least absolute deviations approximation, and low-rank matrix approximation. Existing work has focused on algorithmic issues such as worst-case running times and numerical issues associated with providing high-quality implementations, but none of it addresses statistical aspects of this method. In this paper, we provide a simple yet effective framework to evaluate the statistical properties of algorithmic leveraging in the context of estimating parameters in a linear regression model with a fixed number of predictors. We show that from the statistical perspective of bias and variance, neither leverage-based sampling nor uniform sampling dominates the other. This result is particularly striking, given the well-known result that, from the algorithmic perspective of worst-case analysis, leverage-based sampling provides uniformly superior worst-case algorithmic results, when compared with uniform sampling. Based on these theoretical results, we propose and analyze two new leveraging algorithms. A detailed empirical evaluation of existing leverage-based methods as well as these two new methods is carried out on both synthetic and real data sets. The empirical results indicate that our theory is a good predictor of practical performance of existing and new leverage-based algorithms and that the new algorithms achieve improved performance.

Garvesh Raskutti, Martin J. Wainwright, Bin Yu

The strategy of early stopping is a regularization technique based on choosing a stopping time for an iterative algorithm. Focusing on non-parametric regression in a reproducing kernel Hilbert space, we analyze the early stopping strategy for a form of gradient-descent applied to the least-squares loss function. We propose a data-dependent stopping rule that does not involve hold-out or cross-validation data, and we prove upper bounds on the squared error of the resulting function estimate, measured in either the $L^2(P)$ and $L^2(P_n)$ norm. These upper bounds lead to minimax-optimal rates for various kernel classes, including Sobolev smoothness classes and other forms of reproducing kernel Hilbert spaces. We show through simulation that our stopping rule compares favorably to two other stopping rules, one based on hold-out data and the other based on Stein's unbiased risk estimate. We also establish a tight connection between our early stopping strategy and the solution path of a kernel ridge regression estimator.

Chinghway Lim, Bin Yu

Cross-validation (CV) is often used to select the regularization parameter in high dimensional problems. However, when applied to the sparse modeling method Lasso, CV leads to models that are unstable in high-dimensions, and consequently not suited for reliable interpretation. In this paper, we propose a model-free criterion ESCV based on a new estimation stability (ES) metric and CV. Our proposed ESCV finds a locally ES-optimal model smaller than the CV choice so that the it fits the data and also enjoys estimation stability property. We demonstrate that ESCV is an effective alternative to CV at a similar easily parallelizable computational cost. In particular, we compare the two approaches with respect to several performance measures when applied to the Lasso on both simulated and real data sets. For dependent predictors common in practice, our main finding is that, ESCV cuts down false positive rates often by a large margin, while sacrificing little of true positive rates. ESCV usually outperforms CV in terms of parameter estimation while giving similar performance as CV in terms of prediction. For the two real data sets from neuroscience and cell biology, the models found by ESCV are less than half of the model sizes by CV. Judged based on subject knowledge, they are more plausible than those by CV as well. We also discuss some regularization parameter alignment issues that come up in both approaches.

Yangbo He, Jinzhu Jia, Bin Yu

This supplementary material includes three parts: some preliminary results, four examples, an experiment, three new algorithms, and all proofs of the results in the paper "Reversible MCMC on Markov equivalence classes of sparse directed acyclic graphs".

Julien Mairal, Bin Yu

The regularization path of the Lasso can be shown to be piecewise linear, making it possible to "follow" and explicitly compute the entire path. We analyze in this paper this popular strategy, and prove that its worst case complexity is exponential in the number of variables. We then oppose this pessimistic result to an (optimistic) approximate analysis: We show that an approximate path with at most O(1/sqrt(epsilon)) linear segments can always be obtained, where every point on the path is guaranteed to be optimal up to a relative epsilon-duality gap. We complete our theoretical analysis with a practical algorithm to compute these approximate paths.