MLMay 29
Is the Last Layer Sufficient for Uncertainty Quantification?Joseph Wilson, Chris van der Heide, Liam Hodgkinson et al.
Epistemic uncertainty quantification (UQ) for deep neural networks (DNNs) is a requirement for safe adoption of AI in mission-critical settings. Several leading methods for UQ linearize DNNs to form Bayesian Generalized Linear Models (GLMs), where epistemic uncertainty is modeled via the predictive posterior distribution. Linearizing around the parameters of the final connected layer of a DNN is a commonly used approximation for reducing the computational burden of such GLMs, though it is often believed to come at the cost of degraded performance. In this work, we compare GLMs arising from full-network and last-layer linearization using both theoretical and empirical approaches. We first employ tools from random matrix theory to conduct a theoretical comparison; this analysis reveals no meaningful improvement in the UQ capabilities of full linearization. Coupled with a large-scale empirical evaluation across a range of modern machine learning tasks, we arrive at the following conclusion: a last-layer approximation yields comparable UQ performance while offering substantially improved computational efficiency.
MLJul 15, 2023
The Interpolating Information Criterion for Overparameterized ModelsLiam Hodgkinson, Chris van der Heide, Robert Salomone et al.
The problem of model selection is considered for the setting of interpolating estimators, where the number of model parameters exceeds the size of the dataset. Classical information criteria typically consider the large-data limit, penalizing model size. However, these criteria are not appropriate in modern settings where overparameterized models tend to perform well. For any overparameterized model, we show that there exists a dual underparameterized model that possesses the same marginal likelihood, thus establishing a form of Bayesian duality. This enables more classical methods to be used in the overparameterized setting, revealing the Interpolating Information Criterion, a measure of model quality that naturally incorporates the choice of prior into the model selection. Our new information criterion accounts for prior misspecification, geometric and spectral properties of the model, and is numerically consistent with known empirical and theoretical behavior in this regime.
MLOct 14, 2022
Monotonicity and Double Descent in Uncertainty Estimation with Gaussian ProcessesLiam Hodgkinson, Chris van der Heide, Fred Roosta et al.
Despite their importance for assessing reliability of predictions, uncertainty quantification (UQ) measures for machine learning models have only recently begun to be rigorously characterized. One prominent issue is the curse of dimensionality: it is commonly believed that the marginal likelihood should be reminiscent of cross-validation metrics and that both should deteriorate with larger input dimensions. We prove that by tuning hyperparameters to maximize marginal likelihood (the empirical Bayes procedure), the performance, as measured by the marginal likelihood, improves monotonically} with the input dimension. On the other hand, we prove that cross-validation metrics exhibit qualitatively different behavior that is characteristic of double descent. Cold posteriors, which have recently attracted interest due to their improved performance in certain settings, appear to exacerbate these phenomena. We verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.
OCNov 15, 2023
Non-Uniform Smoothness for Gradient DescentAlbert S. Berahas, Lindon Roberts, Fred Roosta
The analysis of gradient descent-type methods typically relies on the Lipschitz continuity of the objective gradient. This generally requires an expensive hyperparameter tuning process to appropriately calibrate a stepsize for a given problem. In this work we introduce a local first-order smoothness oracle (LFSO) which generalizes the Lipschitz continuous gradients smoothness condition and is applicable to any twice-differentiable function. We show that this oracle can encode all relevant problem information for tuning stepsizes for a suitably modified gradient descent method and give global and local convergence results. We also show that LFSOs in this modified first-order method can yield global linear convergence rates for non-strongly convex problems with extremely flat minima, and thus improve over the lower bound on rates achievable by general (accelerated) first-order methods.
MLNov 13, 2023
A PAC-Bayesian Perspective on the Interpolating Information CriterionLiam Hodgkinson, Chris van der Heide, Robert Salomone et al.
Deep learning is renowned for its theory-practice gap, whereby principled theory typically fails to provide much beneficial guidance for implementation in practice. This has been highlighted recently by the benign overfitting phenomenon: when neural networks become sufficiently large to interpolate the dataset perfectly, model performance appears to improve with increasing model size, in apparent contradiction with the well-known bias-variance tradeoff. While such phenomena have proven challenging to theoretically study for general models, the recently proposed Interpolating Information Criterion (IIC) provides a valuable theoretical framework to examine performance for overparameterized models. Using the IIC, a PAC-Bayes bound is obtained for a general class of models, characterizing factors which influence generalization performance in the interpolating regime. From the provided bound, we quantify how the test error for overparameterized models achieving effectively zero training error depends on the quality of the implicit regularization imposed by e.g. the combination of model, optimizer, and parameter-initialization scheme; the spectrum of the empirical neural tangent kernel; curvature of the loss landscape; and noise present in the data.
CVNov 8, 2025Code
Latent Refinement via Flow Matching for Training-free Linear Inverse Problem SolvingHossein Askari, Yadan Luo, Hongfu Sun et al.
Recent advances in inverse problem solving have increasingly adopted flow priors over diffusion models due to their ability to construct straight probability paths from noise to data, thereby enhancing efficiency in both training and inference. However, current flow-based inverse solvers face two primary limitations: (i) they operate directly in pixel space, which demands heavy computational resources for training and restricts scalability to high-resolution images, and (ii) they employ guidance strategies with prior-agnostic posterior covariances, which can weaken alignment with the generative trajectory and degrade posterior coverage. In this paper, we propose LFlow (Latent Refinement via Flows), a training-free framework for solving linear inverse problems via pretrained latent flow priors. LFlow leverages the efficiency of flow matching to perform ODE sampling in latent space along an optimal path. This latent formulation further allows us to introduce a theoretically grounded posterior covariance, derived from the optimal vector field, enabling effective flow guidance. Experimental results demonstrate that our proposed method outperforms state-of-the-art latent diffusion solvers in reconstruction quality across most tasks. The code will be publicly available at https://github.com/hosseinaskari-cs/LFlow .
LGMay 11
The Geometric Wall: Manifold Structure Predicts Layerwise Sparse Autoencoder Scaling LawsEslam Zaher, Maciej Trzaskowski, Quan Nguyen et al.
Sparse autoencoders (SAEs) operationalise the linear representation hypothesis: they reconstruct model activations as sparse linear combinations of interpretable dictionary atoms, on the implicit assumption that activation space is well approximated by a globally linear structure. Their reconstruction error varies sharply across layers in ways that existing scaling laws, fitted at single layers, do not explain. We argue that this variation is the empirical trace of a geometric mismatch: where the activation manifold is curved and its intrinsic dimension varies across layers, no sparse linear dictionary can match it uniformly, and the SAE's width-sparsity scaling becomes a layer-dependent function of manifold structure rather than a single universal law. We conduct the first cross-layer SAE scaling study, fitting and regressing on 844 residual-stream Gemma Scope SAE checkpoints across 68 layers of Gemma 2 2B and 9B. Stage 1 fits a per-layer scaling-law surface; Stage 2 regresses the fitted parameters and the derived per-layer width exponents on four layerwise geometric summaries. We find that manifold geometry predicts the per-layer width exponent in both models, and that the same regression coefficients learnt on one model predict the other model's per-layer exponents under cross-model transfer, indicating a transferable geometric law. At the showcase layers where richer width grids permit identification of the asymptotic floor, we find that the fitted floor tracks the layerwise geometric ordering: higher curvature and intrinsic dimension correspond to higher floor, consistent with the irreducible second-order residual that any sparse linear approximation of a curved manifold must leave behind. SAEs thus encounter not a finite-resource ceiling but a geometry-dependent wall, set by the manifold they are trying to reconstruct.
LGFeb 20, 2020Code
Avoiding Kernel Fixed Points: Computing with ELU and GELU Infinite NetworksRussell Tsuchida, Tim Pearce, Chris van der Heide et al.
Analysing and computing with Gaussian processes arising from infinitely wide neural networks has recently seen a resurgence in popularity. Despite this, many explicit covariance functions of networks with activation functions used in modern networks remain unknown. Furthermore, while the kernels of deep networks can be computed iteratively, theoretical understanding of deep kernels is lacking, particularly with respect to fixed-point dynamics. Firstly, we derive the covariance functions of multi-layer perceptrons (MLPs) with exponential linear units (ELU) and Gaussian error linear units (GELU) and evaluate the performance of the limiting Gaussian processes on some benchmarks. Secondly, and more generally, we analyse the fixed-point dynamics of iterated kernels corresponding to a broad range of activation functions. We find that unlike some previously studied neural network kernels, these new kernels exhibit non-trivial fixed-point dynamics which are mirrored in finite-width neural networks. The fixed point behaviour present in some networks explains a mechanism for implicit regularisation in overparameterised deep models. Our results relate to both the static iid parameter conjugate kernel and the dynamic neural tangent kernel constructions. Software at github.com/RussellTsuchida/ELU_GELU_kernels.
LGJan 26
Counterfactual Explanations on Robust Perceptual GeodesicsEslam Zaher, Maciej Trzaskowski, Quan Nguyen et al.
Latent-space optimization methods for counterfactual explanations - framed as minimal semantic perturbations that change model predictions - inherit the ambiguity of Wachter et al.'s objective: the choice of distance metric dictates whether perturbations are meaningful or adversarial. Existing approaches adopt flat or misaligned geometries, leading to off-manifold artifacts, semantic drift, or adversarial collapse. We introduce Perceptual Counterfactual Geodesics (PCG), a method that constructs counterfactuals by tracing geodesics under a perceptually Riemannian metric induced from robust vision features. This geometry aligns with human perception and penalizes brittle directions, enabling smooth, on-manifold, semantically valid transitions. Experiments on three vision datasets show that PCG outperforms baselines and reveals failure modes hidden under standard metrics.
LGMay 16, 2024
Manifold Integrated Gradients: Riemannian Geometry for Feature AttributionEslam Zaher, Maciej Trzaskowski, Quan Nguyen et al.
In this paper, we dive into the reliability concerns of Integrated Gradients (IG), a prevalent feature attribution method for black-box deep learning models. We particularly address two predominant challenges associated with IG: the generation of noisy feature visualizations for vision models and the vulnerability to adversarial attributional attacks. Our approach involves an adaptation of path-based feature attribution, aligning the path of attribution more closely to the intrinsic geometry of the data manifold. Our experiments utilise deep generative models applied to several real-world image datasets. They demonstrate that IG along the geodesics conforms to the curved geometry of the Riemannian data manifold, generating more perceptually intuitive explanations and, subsequently, substantially increasing robustness to targeted attributional attacks.
MLFeb 5, 2025
Uncertainty Quantification with the Empirical Neural Tangent KernelJoseph Wilson, Chris van der Heide, Liam Hodgkinson et al.
While neural networks have demonstrated impressive performance across various tasks, accurately quantifying uncertainty in their predictions is essential to ensure their trustworthiness and enable widespread adoption in critical systems. Several Bayesian uncertainty quantification (UQ) methods exist that are either cheap or reliable, but not both. We propose a post-hoc, sampling-based UQ method for over-parameterized networks at the end of training. Our approach constructs efficient and meaningful deep ensembles by employing a (stochastic) gradient-descent sampling process on appropriately linearized networks. We demonstrate that our method effectively approximates the posterior of a Gaussian process using the empirical Neural Tangent Kernel. Through a series of numerical experiments, we show that our method not only outperforms competing approaches in computational efficiency-often reducing costs by multiple factors-but also maintains state-of-the-art performance across a variety of UQ metrics for both regression and classification tasks.
IVApr 4, 2024
Bi-level Guided Diffusion Models for Zero-Shot Medical Imaging Inverse ProblemsHossein Askari, Fred Roosta, Hongfu Sun
In the realm of medical imaging, inverse problems aim to infer high-quality images from incomplete, noisy measurements, with the objective of minimizing expenses and risks to patients in clinical settings. The Diffusion Models have recently emerged as a promising approach to such practical challenges, proving particularly useful for the zero-shot inference of images from partially acquired measurements in Magnetic Resonance Imaging (MRI) and Computed Tomography (CT). A central challenge in this approach, however, is how to guide an unconditional prediction to conform to the measurement information. Existing methods rely on deficient projection or inefficient posterior score approximation guidance, which often leads to suboptimal performance. In this paper, we propose \underline{\textbf{B}}i-level \underline{G}uided \underline{D}iffusion \underline{M}odels ({BGDM}), a zero-shot imaging framework that efficiently steers the initial unconditional prediction through a \emph{bi-level} guidance strategy. Specifically, BGDM first approximates an \emph{inner-level} conditional posterior mean as an initial measurement-consistent reference point and then solves an \emph{outer-level} proximal optimization objective to reinforce the measurement consistency. Our experimental findings, using publicly available MRI and CT medical datasets, reveal that BGDM is more effective and efficient compared to the baselines, faithfully generating high-fidelity medical images and substantially reducing hallucinatory artifacts in cases of severe degradation.
MLMar 6, 2025
Determinant Estimation under Memory Constraints and Neural Scaling LawsSiavash Ameli, Chris van der Heide, Liam Hodgkinson et al.
Calculating or accurately estimating log-determinants of large positive definite matrices is of fundamental importance in many machine learning tasks. While its cubic computational complexity can already be prohibitive, in modern applications, even storing the matrices themselves can pose a memory bottleneck. To address this, we derive a novel hierarchical algorithm based on block-wise computation of the LDL decomposition for large-scale log-determinant calculation in memory-constrained settings. In extreme cases where matrices are highly ill-conditioned, accurately computing the full matrix itself may be infeasible. This is particularly relevant when considering kernel matrices at scale, including the empirical Neural Tangent Kernel (NTK) of neural networks trained on large datasets. Under the assumption of neural scaling laws in the test error, we show that the ratio of pseudo-determinants satisfies a power-law relationship, allowing us to derive corresponding scaling laws. This enables accurate estimation of NTK log-determinants from a tiny fraction of the full dataset; in our experiments, this results in a $\sim$100,000$\times$ speedup with improved accuracy over competing approximations. Using these techniques, we successfully estimate log-determinants for dense matrices of extreme sizes, which were previously deemed intractable and inaccessible due to their enormous scale and computational demands.
OCFeb 6, 2025
First-ish Order Methods: Hessian-aware Scalings of Gradient DescentOscar Smee, Fred Roosta, Stephen J. Wright
Gradient descent is the primary workhorse for optimizing large-scale problems in machine learning. However, its performance is highly sensitive to the choice of the learning rate. A key limitation of gradient descent is its lack of natural scaling, which often necessitates expensive line searches or heuristic tuning to determine an appropriate step size. In this paper, we address this limitation by incorporating Hessian information to scale the gradient direction. By accounting for the curvature of the function along the gradient, our adaptive, Hessian-aware scaling method ensures a local unit step size guarantee, even in nonconvex settings. Near a local minimum that satisfies the second-order sufficient conditions, our approach achieves linear convergence with a unit step size. We show that our method converges globally under a significantly weaker version of the standard Lipschitz gradient smoothness assumption. Even when Hessian information is inexact, the local unit step size guarantee and global convergence properties remain valid under mild conditions. Finally, we validate our theoretical results empirically on a range of convex and nonconvex machine learning tasks, showcasing the effectiveness of the approach.
MLDec 30, 2023
SALSA: Sequential Approximate Leverage-Score Algorithm with Application in Analyzing Big Time Series DataAli Eshragh, Luke Yerbury, Asef Nazari et al.
We develop a new efficient sequential approximate leverage score algorithm, SALSA, using methods from randomized numerical linear algebra (RandNLA) for large matrices. We demonstrate that, with high probability, the accuracy of SALSA's approximations is within $(1 + O({\varepsilon}))$ of the true leverage scores. In addition, we show that the theoretical computational complexity and numerical accuracy of SALSA surpass existing approximations. These theoretical results are subsequently utilized to develop an efficient algorithm, named LSARMA, for fitting an appropriate ARMA model to large-scale time series data. Our proposed algorithm is, with high probability, guaranteed to find the maximum likelihood estimates of the parameters for the true underlying ARMA model. Furthermore, it has a worst-case running time that significantly improves those of the state-of-the-art alternatives in big data regimes. Empirical results on large-scale data strongly support these theoretical results and underscore the efficacy of our new approach.
LGMay 18, 2025
Importance Sampling for Nonlinear ModelsPrakash Palanivelu Rajmohan, Fred Roosta
While norm-based and leverage-score-based methods have been extensively studied for identifying "important" data points in linear models, analogous tools for nonlinear models remain significantly underdeveloped. By introducing the concept of the adjoint operator of a nonlinear map, we address this gap and generalize norm-based and leverage-score-based importance sampling to nonlinear settings. We demonstrate that sampling based on these generalized notions of norm and leverage scores provides approximation guarantees for the underlying nonlinear mapping, similar to linear subspace embeddings. As direct applications, these nonlinear scores not only reduce the computational complexity of training nonlinear models by enabling efficient sampling over large datasets but also offer a novel mechanism for model explainability and outlier detection. Our contributions are supported by both theoretical analyses and experimental results across a variety of supervised learning scenarios.
LGJun 16, 2021
Non-PSD Matrix Sketching with Applications to Regression and OptimizationZhili Feng, Fred Roosta, David P. Woodruff
A variety of dimensionality reduction techniques have been applied for computations involving large matrices. The underlying matrix is randomly compressed into a smaller one, while approximately retaining many of its original properties. As a result, much of the expensive computation can be performed on the small matrix. The sketching of positive semidefinite (PSD) matrices is well understood, but there are many applications where the related matrices are not PSD, including Hessian matrices in non-convex optimization and covariance matrices in regression applications involving complex numbers. In this paper, we present novel dimensionality reduction methods for non-PSD matrices, as well as their ``square-roots", which involve matrices with complex entries. We show how these techniques can be used for multiple downstream tasks. In particular, we show how to use the proposed matrix sketching techniques for both convex and non-convex optimization, $\ell_p$-regression for every $1 \leq p \leq \infty$, and vector-matrix-vector queries.
LGOct 18, 2020
Average-reward model-free reinforcement learning: a systematic review and literature mappingVektor Dewanto, George Dunn, Ali Eshragh et al.
Reinforcement learning is important part of artificial intelligence. In this paper, we review model-free reinforcement learning that utilizes the average reward optimality criterion in the infinite horizon setting. Motivated by the solo survey by Mahadevan (1996a), we provide an updated review of work in this area and extend it to cover policy-iteration and function approximation methods (in addition to the value-iteration and tabular counterparts). We present a comprehensive literature mapping. We also identify and discuss opportunities for future work.
MLFeb 21, 2020
Stochastic Normalizing FlowsLiam Hodgkinson, Chris van der Heide, Fred Roosta et al.
We introduce stochastic normalizing flows, an extension of continuous normalizing flows for maximum likelihood estimation and variational inference (VI) using stochastic differential equations (SDEs). Using the theory of rough paths, the underlying Brownian motion is treated as a latent variable and approximated, enabling efficient training of neural SDEs as random neural ordinary differential equations. These SDEs can be used for constructing efficient Markov chains to sample from the underlying distribution of a given dataset. Furthermore, by considering families of targeted SDEs with prescribed stationary distribution, we can apply VI to the optimization of hyperparameters in stochastic MCMC.
STJan 25, 2020
The reproducing Stein kernel approach for post-hoc corrected samplingLiam Hodgkinson, Robert Salomone, Fred Roosta
Stein importance sampling is a widely applicable technique based on kernelized Stein discrepancy, which corrects the output of approximate sampling algorithms by reweighting the empirical distribution of the samples. A general analysis of this technique is conducted for the previously unconsidered setting where samples are obtained via the simulation of a Markov chain, and applies to an arbitrary underlying Polish space. We prove that Stein importance sampling yields consistent estimators for quantities related to a target distribution of interest by using samples obtained from a geometrically ergodic Markov chain with a possibly unknown invariant measure that differs from the desired target. The approach is shown to be valid under conditions that are satisfied for a large number of unadjusted samplers, and is capable of retaining consistency when data subsampling is used. Along the way, a universal theory of reproducing Stein kernels is established, which enables the construction of kernelized Stein discrepancy on general Polish spaces, and provides sufficient conditions for kernels to be convergence-determining on such spaces. These results are of independent interest for the development of future methodology based on kernelized Stein discrepancies.
LGNov 29, 2019
Richer priors for infinitely wide multi-layer perceptronsRussell Tsuchida, Fred Roosta, Marcus Gallagher
It is well-known that the distribution over functions induced through a zero-mean iid prior distribution over the parameters of a multi-layer perceptron (MLP) converges to a Gaussian process (GP), under mild conditions. We extend this result firstly to independent priors with general zero or non-zero means, and secondly to a family of partially exchangeable priors which generalise iid priors. We discuss how the second prior arises naturally when considering an equivalence class of functions in an MLP and through training processes such as stochastic gradient descent. The model resulting from partially exchangeable priors is a GP, with an additional level of inference in the sense that the prior and posterior predictive distributions require marginalisation over hyperparameters. We derive the kernels of the limiting GP in deep MLPs, and show empirically that these kernels avoid certain pathologies present in previously studied priors. We empirically evaluate our claims of convergence by measuring the maximum mean discrepancy between finite width models and limiting models. We compare the performance of our new limiting model to some previously discussed models on synthetic regression problems. We observe increasing ill-conditioning of the marginal likelihood and hyper-posterior as the depth of the model increases, drawing parallels with finite width networks which require notoriously involved optimisation tricks.
MENov 27, 2019
LSAR: Efficient Leverage Score Sampling Algorithm for the Analysis of Big Time Series DataAli Eshragh, Fred Roosta, Asef Nazari et al.
We apply methods from randomized numerical linear algebra (RandNLA) to develop improved algorithms for the analysis of large-scale time series data. We first develop a new fast algorithm to estimate the leverage scores of an autoregressive (AR) model in big data regimes. We show that the accuracy of approximations lies within $(1+\bigO{\varepsilon})$ of the true leverage scores with high probability. These theoretical results are subsequently exploited to develop an efficient algorithm, called LSAR, for fitting an appropriate AR model to big time series data. Our proposed algorithm is guaranteed, with high probability, to find the maximum likelihood estimates of the parameters of the underlying true AR model and has a worst case running time that significantly improves those of the state-of-the-art alternatives in big data regimes. Empirical results on large-scale synthetic as well as real data highly support the theoretical results and reveal the efficacy of this new approach.
MLSep 29, 2019
Limit theorems for out-of-sample extensions of the adjacency and Laplacian spectral embeddingsKeith Levin, Fred Roosta, Minh Tang et al.
Graph embeddings, a class of dimensionality reduction techniques designed for relational data, have proven useful in exploring and modeling network structure. Most dimensionality reduction methods allow out-of-sample extensions, by which an embedding can be applied to observations not present in the training set. Applied to graphs, the out-of-sample extension problem concerns how to compute the embedding of a vertex that is added to the graph after an embedding has already been computed. In this paper, we consider the out-of-sample extension problem for two graph embedding procedures: the adjacency spectral embedding and the Laplacian spectral embedding. In both cases, we prove that when the underlying graph is generated according to a latent space model called the random dot product graph, which includes the popular stochastic block model as a special case, an out-of-sample extension based on a least-squares objective obeys a central limit theorem about the true latent position of the out-of-sample vertex. In addition, we prove a concentration inequality for the out-of-sample extension of the adjacency spectral embedding based on a maximum-likelihood objective. Our results also yield a convenient framework in which to analyze trade-offs between estimation accuracy and computational expense, which we explore briefly.
MLMar 29, 2019
Implicit Langevin Algorithms for Sampling From Log-concave DensitiesLiam Hodgkinson, Robert Salomone, Fred Roosta
For sampling from a log-concave density, we study implicit integrators resulting from $θ$-method discretization of the overdamped Langevin diffusion stochastic differential equation. Theoretical and algorithmic properties of the resulting sampling methods for $ θ\in [0,1] $ and a range of step sizes are established. Our results generalize and extend prior works in several directions. In particular, for $θ\ge1/2$, we prove geometric ergodicity and stability of the resulting methods for all step sizes. We show that obtaining subsequent samples amounts to solving a strongly-convex optimization problem, which is readily achievable using one of numerous existing methods. Numerical examples supporting our theoretical analysis are also presented.
OCJan 16, 2019
DINGO: Distributed Newton-Type Method for Gradient-Norm OptimizationRixon Crane, Fred Roosta
For optimization of a sum of functions in a distributed computing environment, we present a novel communication efficient Newton-type algorithm that enjoys a variety of advantages over similar existing methods. Similar to Newton-MR, our algorithm, DINGO, is derived by optimization of the gradient's norm as a surrogate function. DINGO does not impose any specific form on the underlying functions, and its application range extends far beyond convexity. In addition, the distribution of the data across the computing environment can be arbitrary. Further, the underlying sub-problems of DINGO are simple linear least-squares, for which a plethora of efficient algorithms exist. Lastly, DINGO involves a few hyper-parameters that are easy to tune. Moreover, we theoretically show that DINGO is not sensitive to the choice of its hyper-parameters in that a strict reduction in the gradient norm is guaranteed, regardless of the selected hyper-parameters. We demonstrate empirical evidence of the effectiveness, stability and versatility of our method compared to other relevant algorithms.
LGOct 19, 2018
Exchangeability and Kernel Invariance in Trained MLPsRussell Tsuchida, Fred Roosta, Marcus Gallagher
In the analysis of machine learning models, it is often convenient to assume that the parameters are IID. This assumption is not satisfied when the parameters are updated through training processes such as SGD. A relaxation of the IID condition is a probabilistic symmetry known as exchangeability. We show the sense in which the weights in MLPs are exchangeable. This yields the result that in certain instances, the layer-wise kernel of fully-connected layers remains approximately constant during training. We identify a sharp change in the macroscopic behavior of networks as the covariance between weights changes from zero.
OCSep 30, 2018
Newton-MR: Inexact Newton Method With Minimum Residual Sub-problem SolverFred Roosta, Yang Liu, Peng Xu et al.
We consider a variant of inexact Newton Method, called Newton-MR, in which the least-squares sub-problems are solved approximately using Minimum Residual method. By construction, Newton-MR can be readily applied for unconstrained optimization of a class of non-convex problems known as invex, which subsumes convexity as a sub-class. For invex optimization, instead of the classical Lipschitz continuity assumptions on gradient and Hessian, Newton-MR's global convergence can be guaranteed under a weaker notion of joint regularity of Hessian and gradient. We also obtain Newton-MR's problem-independent local convergence to the set of minima. We show that fast local/global convergence can be guaranteed under a novel inexactness condition, which, to our knowledge, is much weaker than the prior related works. Numerical results demonstrate the performance of Newton-MR as compared with several other Newton-type alternatives on a few machine learning problems.
LGJul 18, 2018
Newton-ADMM: A Distributed GPU-Accelerated Optimizer for Multiclass Classification ProblemsChih-Hao Fang, Sudhir B Kylasa, Fred Roosta et al.
First-order optimization methods, such as stochastic gradient descent (SGD) and its variants, are widely used in machine learning applications due to their simplicity and low per-iteration costs. However, they often require larger numbers of iterations, with associated communication costs in distributed environments. In contrast, Newton-type methods, while having higher per-iteration costs, typically require a significantly smaller number of iterations, which directly translates to reduced communication costs. In this paper, we present a novel distributed optimizer for classification problems, which integrates a GPU-accelerated Newton-type solver with the global consensus formulation of Alternating Direction of Method Multipliers (ADMM). By leveraging the communication efficiency of ADMM, GPU-accelerated inexact-Newton solver, and an effective spectral penalty parameter selection strategy, we show that our proposed method (i) yields better generalization performance on several classification problems; (ii) significantly outperforms state-of-the-art methods in distributed time to solution; and (iii) offers better scaling on large distributed platforms.
OCAug 23, 2017
Newton-Type Methods for Non-Convex Optimization Under Inexact Hessian InformationPeng Xu, Fred Roosta, Michael W. Mahoney
We consider variants of trust-region and cubic regularization methods for non-convex optimization, in which the Hessian matrix is approximated. Under mild conditions on the inexact Hessian, and using approximate solution of the corresponding sub-problems, we provide iteration complexity to achieve $ ε$-approximate second-order optimality which have shown to be tight. Our Hessian approximation conditions constitute a major relaxation over the existing ones in the literature. Consequently, we are able to show that such mild conditions allow for the construction of the approximate Hessian through various random sampling methods. In this light, we consider the canonical problem of finite-sum minimization, provide appropriate uniform and non-uniform sub-sampling strategies to construct such Hessian approximations, and obtain optimal iteration complexity for the corresponding sub-sampled trust-region and cubic regularization methods.