arXiv subjects

Fabian Pedregosa

Publications and source records attributed to Fabian Pedregosa.

At least 19 recordsLinked to original sources

arXiv2025

How far away are truly hyperparameter-free learning algorithms?

Despite major advances in methodology, hyperparameter tuning remains a crucial (and expensive) part of the development of machine learning systems. Even ignoring architectural choices, deep neural networks have a large number of optimization and regularization hyperparameters that need to be tuned carefully per workload in order to obtain the best results. In a perfect world, training algorithms would not require workload-specific hyperparameter tuning, but would instead have default settings that performed well across many workloads. Recently, there has been a growing literature on optimization methods which attempt to reduce the number of hyperparameters -- particularly the learning rate and its accompanying schedule. Given these developments, how far away is the dream of neural network training algorithms that completely obviate the need for painful tuning? In this paper, we evaluate the potential of learning-rate-free methods as components of hyperparameter-free methods. We freeze their (non-learning rate) hyperparameters to default values, and score their performance using the recently-proposed AlgoPerf: Training Algorithms benchmark. We found that literature-supplied default settings performed poorly on the benchmark, so we performed a search for hyperparameter configurations that performed well across all workloads simultaneously. The best AlgoPerf-calibrated learning-rate-free methods had much improved performance but still lagged slightly behind a similarly calibrated NadamW baseline in overall benchmark score. Our results suggest that there is still much room for improvement for learning-rate-free methods, and that testing against a strong, workload-agnostic baseline is important to improve hyperparameter reduction techniques.

cs.LG↗

arXiv2025

Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators

Machine learning force fields (MLFFs) are an attractive alternative to ab-initio methods for molecular dynamics (MD) simulations. However, they can produce unstable simulations, limiting their ability to model phenomena occurring over longer timescales and compromising the quality of estimated observables. To address these challenges, we present Stability-Aware Boltzmann Estimator (StABlE) Training, a multi-modal training procedure which leverages joint supervision from reference quantum-mechanical calculations and system observables. StABlE Training iteratively runs many MD simulations in parallel to seek out unstable regions, and corrects the instabilities via supervision with a reference observable. We achieve efficient end-to-end automatic differentiation through MD simulations using our Boltzmann Estimator, a generalization of implicit differentiation techniques to a broader class of stochastic algorithms. Unlike existing techniques based on active learning, our approach requires no additional ab-initio energy and forces calculations to correct instabilities. We demonstrate our methodology across organic molecules, tetrapeptides, and condensed phase systems, using three modern MLFF architectures. StABlE-trained models achieve significant improvements in simulation stability, data efficiency, and agreement with reference observables. The stability improvements cannot be matched by reducing the simulation timestep; thus, StABlE Training effectively allows for larger timesteps. By incorporating observables into the training process alongside first-principles calculations, StABlE Training can be viewed as a general semi-empirical framework applicable across MLFF architectures and systems. This makes it a powerful tool for training stable and accurate MLFFs, particularly in the absence of large reference datasets. Our code is available at https://github.com/ASK-Berkeley/StABlE-Training.

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arXiv2024

Unlearning in- vs. out-of-distribution data in LLMs under gradient-based method

Machine unlearning aims to solve the problem of removing the influence of selected training examples from a learned model. Despite the increasing attention to this problem, it remains an open research question how to evaluate unlearning in large language models (LLMs), and what are the critical properties of the data to be unlearned that affect the quality and efficiency of unlearning. This work formalizes a metric to evaluate unlearning quality in generative models, and uses it to assess the trade-offs between unlearning quality and performance. We demonstrate that unlearning out-of-distribution examples requires more unlearning steps but overall presents a better trade-off overall. For in-distribution examples, however, we observe a rapid decay in performance as unlearning progresses. We further evaluate how example's memorization and difficulty affect unlearning under a classical gradient ascent-based approach.

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arXiv2024

Stepping on the Edge: Curvature Aware Learning Rate Tuners

Curvature information -- particularly, the largest eigenvalue of the loss Hessian, known as the sharpness -- often forms the basis for learning rate tuners. However, recent work has shown that the curvature information undergoes complex dynamics during training, going from a phase of increasing sharpness to eventual stabilization. We analyze the closed-loop feedback effect between learning rate tuning and curvature. We find that classical learning rate tuners may yield greater one-step loss reduction, yet they ultimately underperform in the long term when compared to constant learning rates in the full batch regime. These models break the stabilization of the sharpness, which we explain using a simplified model of the joint dynamics of the learning rate and the curvature. To further investigate these effects, we introduce a new learning rate tuning method, Curvature Dynamics Aware Tuning (CDAT), which prioritizes long term curvature stabilization over instantaneous progress on the objective. In the full batch regime, CDAT shows behavior akin to prefixed warm-up schedules on deep learning objectives, outperforming tuned constant learning rates. In the mini batch regime, we observe that stochasticity introduces confounding effects that explain the previous success of some learning rate tuners at appropriate batch sizes. Our findings highlight the critical role of understanding the joint dynamics of the learning rate and curvature, beyond greedy minimization, to diagnose failures and design effective adaptive learning rate tuners.

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arXiv2024

Are we making progress in unlearning? Findings from the first NeurIPS unlearning competition

We present the findings of the first NeurIPS competition on unlearning, which sought to stimulate the development of novel algorithms and initiate discussions on formal and robust evaluation methodologies. The competition was highly successful: nearly 1,200 teams from across the world participated, and a wealth of novel, imaginative solutions with different characteristics were contributed. In this paper, we analyze top solutions and delve into discussions on benchmarking unlearning, which itself is a research problem. The evaluation methodology we developed for the competition measures forgetting quality according to a formal notion of unlearning, while incorporating model utility for a holistic evaluation. We analyze the effectiveness of different instantiations of this evaluation framework vis-a-vis the associated compute cost, and discuss implications for standardizing evaluation. We find that the ranking of leading methods remains stable under several variations of this framework, pointing to avenues for reducing the cost of evaluation. Overall, our findings indicate progress in unlearning, with top-performing competition entries surpassing existing algorithms under our evaluation framework. We analyze trade-offs made by different algorithms and strengths or weaknesses in terms of generalizability to new datasets, paving the way for advancing both benchmarking and algorithm development in this important area.

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arXiv2024

When is Momentum Extragradient Optimal? A Polynomial-Based Analysis

The extragradient method has gained popularity due to its robust convergence properties for differentiable games. Unlike single-objective optimization, game dynamics involve complex interactions reflected by the eigenvalues of the game vector field's Jacobian scattered across the complex plane. This complexity can cause the simple gradient method to diverge, even for bilinear games, while the extragradient method achieves convergence. Building on the recently proven accelerated convergence of the momentum extragradient method for bilinear games \citep{azizian2020accelerating}, we use a polynomial-based analysis to identify three distinct scenarios where this method exhibits further accelerated convergence. These scenarios encompass situations where the eigenvalues reside on the (positive) real line, lie on the real line alongside complex conjugates, or exist solely as complex conjugates. Furthermore, we derive the hyperparameters for each scenario that achieve the fastest convergence rate.

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arXiv2023

On the Interplay Between Stepsize Tuning and Progressive Sharpening

Recent empirical work has revealed an intriguing property of deep learning models by which the sharpness (largest eigenvalue of the Hessian) increases throughout optimization until it stabilizes around a critical value at which the optimizer operates at the edge of stability, given a fixed stepsize (Cohen et al, 2022). We investigate empirically how the sharpness evolves when using stepsize-tuners, the Armijo linesearch and Polyak stepsizes, that adapt the stepsize along the iterations to local quantities such as, implicitly, the sharpness itself. We find that the surprisingly poor performance of a classical Armijo linesearch in the deterministic setting may be well explained by its tendency to ever-increase the sharpness of the objective. On the other hand, we observe that Polyak stepsizes operate generally at the edge of stability or even slightly beyond, outperforming its Armijo and constant stepsizes counterparts in the deterministic setting. We conclude with an analysis that suggests unlocking stepsize tuners requires an understanding of the joint dynamics of the step size and the sharpness.

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arXiv2023

The Curse of Unrolling: Rate of Differentiating Through Optimization

Computing the Jacobian of the solution of an optimization problem is a central problem in machine learning, with applications in hyperparameter optimization, meta-learning, optimization as a layer, and dataset distillation, to name a few. Unrolled differentiation is a popular heuristic that approximates the solution using an iterative solver and differentiates it through the computational path. This work provides a non-asymptotic convergence-rate analysis of this approach on quadratic objectives for gradient descent and the Chebyshev method. We show that to ensure convergence of the Jacobian, we can either 1) choose a large learning rate leading to a fast asymptotic convergence but accept that the algorithm may have an arbitrarily long burn-in phase or 2) choose a smaller learning rate leading to an immediate but slower convergence. We refer to this phenomenon as the curse of unrolling. Finally, we discuss open problems relative to this approach, such as deriving a practical update rule for the optimal unrolling strategy and making novel connections with the field of Sobolev orthogonal polynomials.

math.OC↗

arXiv2023

Average-case Acceleration Through Spectral Density Estimation

We develop a framework for the average-case analysis of random quadratic problems and derive algorithms that are optimal under this analysis. This yields a new class of methods that achieve acceleration given a model of the Hessian's eigenvalue distribution. We develop explicit algorithms for the uniform, Marchenko-Pastur, and exponential distributions. These methods are momentum-based algorithms, whose hyper-parameters can be estimated without knowledge of the Hessian's smallest singular value, in contrast with classical accelerated methods like Nesterov acceleration and Polyak momentum. Through empirical benchmarks on quadratic and logistic regression problems, we identify regimes in which the the proposed methods improve over classical (worst-case) accelerated methods.

math.OC↗

arXiv2022

On Implicit Bias in Overparameterized Bilevel Optimization

Many problems in machine learning involve bilevel optimization (BLO), including hyperparameter optimization, meta-learning, and dataset distillation. Bilevel problems consist of two nested sub-problems, called the outer and inner problems, respectively. In practice, often at least one of these sub-problems is overparameterized. In this case, there are many ways to choose among optima that achieve equivalent objective values. Inspired by recent studies of the implicit bias induced by optimization algorithms in single-level optimization, we investigate the implicit bias of gradient-based algorithms for bilevel optimization. We delineate two standard BLO methods -- cold-start and warm-start -- and show that the converged solution or long-run behavior depends to a large degree on these and other algorithmic choices, such as the hypergradient approximation. We also show that the inner solutions obtained by warm-start BLO can encode a surprising amount of information about the outer objective, even when the outer parameters are low-dimensional. We believe that implicit bias deserves as central a role in the study of bilevel optimization as it has attained in the study of single-level neural net optimization.

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arXiv2022

A Novel Stochastic Gradient Descent Algorithm for Learning Principal Subspaces

Many machine learning problems encode their data as a matrix with a possibly very large number of rows and columns. In several applications like neuroscience, image compression or deep reinforcement learning, the principal subspace of such a matrix provides a useful, low-dimensional representation of individual data. Here, we are interested in determining the $d$-dimensional principal subspace of a given matrix from sample entries, i.e. from small random submatrices. Although a number of sample-based methods exist for this problem (e.g. Oja's rule \citep{oja1982simplified}), these assume access to full columns of the matrix or particular matrix structure such as symmetry and cannot be combined as-is with neural networks \citep{baldi1989neural}. In this paper, we derive an algorithm that learns a principal subspace from sample entries, can be applied when the approximate subspace is represented by a neural network, and hence can be scaled to datasets with an effectively infinite number of rows and columns. Our method consists in defining a loss function whose minimizer is the desired principal subspace, and constructing a gradient estimate of this loss whose bias can be controlled. We complement our theoretical analysis with a series of experiments on synthetic matrices, the MNIST dataset \citep{lecun2010mnist} and the reinforcement learning domain PuddleWorld \citep{sutton1995generalization} demonstrating the usefulness of our approach.

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arXiv2022

Hyperparameter optimization with approximate gradient

Most models in machine learning contain at least one hyperparameter to control for model complexity. Choosing an appropriate set of hyperparameters is both crucial in terms of model accuracy and computationally challenging. In this work we propose an algorithm for the optimization of continuous hyperparameters using inexact gradient information. An advantage of this method is that hyperparameters can be updated before model parameters have fully converged. We also give sufficient conditions for the global convergence of this method, based on regularity conditions of the involved functions and summability of errors. Finally, we validate the empirical performance of this method on the estimation of regularization constants of L2-regularized logistic regression and kernel Ridge regression. Empirical benchmarks indicate that our approach is highly competitive with respect to state of the art methods.

stat.ML↗

arXiv2022

Efficient and Modular Implicit Differentiation

Automatic differentiation (autodiff) has revolutionized machine learning. It allows to express complex computations by composing elementary ones in creative ways and removes the burden of computing their derivatives by hand. More recently, differentiation of optimization problem solutions has attracted widespread attention with applications such as optimization layers, and in bi-level problems such as hyper-parameter optimization and meta-learning. However, so far, implicit differentiation remained difficult to use for practitioners, as it often required case-by-case tedious mathematical derivations and implementations. In this paper, we propose automatic implicit differentiation, an efficient and modular approach for implicit differentiation of optimization problems. In our approach, the user defines directly in Python a function $F$ capturing the optimality conditions of the problem to be differentiated. Once this is done, we leverage autodiff of $F$ and the implicit function theorem to automatically differentiate the optimization problem. Our approach thus combines the benefits of implicit differentiation and autodiff. It is efficient as it can be added on top of any state-of-the-art solver and modular as the optimality condition specification is decoupled from the implicit differentiation mechanism. We show that seemingly simple principles allow to recover many existing implicit differentiation methods and create new ones easily. We demonstrate the ease of formulating and solving bi-level optimization problems using our framework. We also showcase an application to the sensitivity analysis of molecular dynamics.

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arXiv2022

Second-order regression models exhibit progressive sharpening to the edge of stability

Recent studies of gradient descent with large step sizes have shown that there is often a regime with an initial increase in the largest eigenvalue of the loss Hessian (progressive sharpening), followed by a stabilization of the eigenvalue near the maximum value which allows convergence (edge of stability). These phenomena are intrinsically non-linear and do not happen for models in the constant Neural Tangent Kernel (NTK) regime, for which the predictive function is approximately linear in the parameters. As such, we consider the next simplest class of predictive models, namely those that are quadratic in the parameters, which we call second-order regression models. For quadratic objectives in two dimensions, we prove that this second-order regression model exhibits progressive sharpening of the NTK eigenvalue towards a value that differs slightly from the edge of stability, which we explicitly compute. In higher dimensions, the model generically shows similar behavior, even without the specific structure of a neural network, suggesting that progressive sharpening and edge-of-stability behavior aren't unique features of neural networks, and could be a more general property of discrete learning algorithms in high-dimensional non-linear models.

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arXiv2022

Linearly Convergent Frank-Wolfe with Backtracking Line-Search

Structured constraints in Machine Learning have recently brought the Frank-Wolfe (FW) family of algorithms back in the spotlight. While the classical FW algorithm has poor local convergence properties, the Away-steps and Pairwise FW variants have emerged as improved variants with faster convergence. However, these improved variants suffer from two practical limitations: they require at each iteration to solve a 1-dimensional minimization problem to set the step-size and also require the Frank-Wolfe linear subproblems to be solved exactly. In this paper, we propose variants of Away-steps and Pairwise FW that lift both restrictions simultaneously. The proposed methods set the step-size based on a sufficient decrease condition, and do not require prior knowledge of the objective. Furthermore, they inherit all the favorable convergence properties of the exact line-search version, including linear convergence for strongly convex functions over polytopes. Benchmarks on different machine learning problems illustrate large performance gains of the proposed variants.

math.OC↗

arXiv2022

Stochastic Frank-Wolfe for Constrained Finite-Sum Minimization

We propose a novel Stochastic Frank-Wolfe (a.k.a. conditional gradient) algorithm for constrained smooth finite-sum minimization with a generalized linear prediction/structure. This class of problems includes empirical risk minimization with sparse, low-rank, or other structured constraints. The proposed method is simple to implement, does not require step-size tuning, and has a constant per-iteration cost that is independent of the dataset size. Furthermore, as a byproduct of the method we obtain a stochastic estimator of the Frank-Wolfe gap that can be used as a stopping criterion. Depending on the setting, the proposed method matches or improves on the best computational guarantees for Stochastic Frank-Wolfe algorithms. Benchmarks on several datasets highlight different regimes in which the proposed method exhibits a faster empirical convergence than related methods. Finally, we provide an implementation of all considered methods in an open-source package.

math.OC↗

arXiv2022

Only Tails Matter: Average-Case Universality and Robustness in the Convex Regime

The recently developed average-case analysis of optimization methods allows a more fine-grained and representative convergence analysis than usual worst-case results. In exchange, this analysis requires a more precise hypothesis over the data generating process, namely assuming knowledge of the expected spectral distribution (ESD) of the random matrix associated with the problem. This work shows that the concentration of eigenvalues near the edges of the ESD determines a problem's asymptotic average complexity. This a priori information on this concentration is a more grounded assumption than complete knowledge of the ESD. This approximate concentration is effectively a middle ground between the coarseness of the worst-case scenario convergence and the restrictive previous average-case analysis. We also introduce the Generalized Chebyshev method, asymptotically optimal under a hypothesis on this concentration and globally optimal when the ESD follows a Beta distribution. We compare its performance to classical optimization algorithms, such as gradient descent or Nesterov's scheme, and we show that, in the average-case context, Nesterov's method is universally nearly optimal asymptotically.

math.OC↗

arXiv2022

GradMax: Growing Neural Networks using Gradient Information

The architecture and the parameters of neural networks are often optimized independently, which requires costly retraining of the parameters whenever the architecture is modified. In this work we instead focus on growing the architecture without requiring costly retraining. We present a method that adds new neurons during training without impacting what is already learned, while improving the training dynamics. We achieve the latter by maximizing the gradients of the new weights and find the optimal initialization efficiently by means of the singular value decomposition (SVD). We call this technique Gradient Maximizing Growth (GradMax) and demonstrate its effectiveness in variety of vision tasks and architectures.

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