Manifold Integrated Gradients: Riemannian Geometry for Feature Attribution

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.

Bi-level Guided Diffusion Models for Zero-Shot Medical Imaging Inverse Problems

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.

SALSA: Sequential Approximate Leverage-Score Algorithm with Application in Analyzing Big Time Series Data

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.

Non-Uniform Smoothness for Gradient Descent

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.

A PAC-Bayesian Perspective on the Interpolating Information Criterion

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.

The Interpolating Information Criterion for Overparameterized Models

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.

Monotonicity and Double Descent in Uncertainty Estimation with Gaussian Processes

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

Non-PSD Matrix Sketching with Applications to Regression and Optimization

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.

Average-reward model-free reinforcement learning: a systematic review and literature mapping

Model-free reinforcement learning (RL) has been an active area of research and provides a fundamental framework for agent-based learning and decision-making in artificial intelligence. In this paper, we review a specific subset of this literature, namely work that utilizes optimization criteria based on average rewards, in the infinite horizon setting. Average reward RL has the advantage of being the most selective criterion in recurrent (ergodic) Markov decision processes. In comparison to widely-used discounted reward criterion, it also requires no discount factor, which is a critical hyperparameter, and properly aligns the optimization and performance metrics. 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 also identify and discuss opportunities for future work.

Stochastic Normalizing Flows

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.