Foundation models such as large language models (LLMs) have shown remarkable capabilities redefining the field of artificial intelligence. At the same time, they present pressing and challenging socio-technical risks regarding the trustworthiness of their outputs and their alignment with human values and ethics [Bommasani et al., 2021]. Evaluating LLMs is therefore a multi-dimensional problem, where those risks are assessed across diverse tasks and domains [Chang et al., 2023]. In order to quantify these risks, Liang et al. [2022], Wang et al. [2023], Huang et al. [2023] proposed benchmarks of automatic metrics for probing the trustworthiness of LLMs. These metrics include accuracy, robustness, fairness, toxicity of the outputs, etc. Human evaluation benchmarks can be even more nuanced, and are often employed when tasks surpass the scope of standard metrics. Notable benchmarks based on human and automatic evaluations include, among others, Chatbot Arena [Zheng et al., 2023], HELM [Bommasani et al., 2023], MosaicML's Eval, Open LLM Leaderboard [Wolf, 2023], and BIG-bench [Srivastava et al., 2022], each catering to specific evaluation areas such as chatbot performance, knowledge assessment, and domain-specific challenges. Traditional metrics, however, sometimes do not correlate well with human judgments.

Causal disentanglement aims to uncover a representation of data using latent variables that are interrelated through a causal model. Such a representation is identifiable if the latent model that explains the data is unique. In this paper, we focus on the scenario where unpaired observational and interventional data are available, with each intervention changing the mechanism of a latent variable. When the causal variables are fully observed, statistically consistent algorithms have been developed to identify the causal model under faithfulness assumptions. We here show that identifiability can still be achieved with unobserved causal variables, given a generalized notion of faithfulness. Our results guarantee that we can recover the latent causal model up to an equivalence class and predict the effect of unseen combinations of interventions, in the limit of infinite data. We implement our causal disentanglement framework by developing an autoencoding variational Bayes algorithm and apply it to the problem of predicting combinatorial perturbation effects in genomics.

Mixup is a popular regularization technique for training deep neural networks that improves generalization and increases robustness to certain distribution shifts. It perturbs input training data in the direction of other randomly-chosen instances in the training set. To better leverage the structure of the data, we extend mixup in a simple, broadly applicable way to \emph{$k$-mixup}, which perturbs $k$-batches of training points in the direction of other $k$-batches. The perturbation is done with displacement interpolation, i.e. interpolation under the Wasserstein metric. We demonstrate theoretically and in simulations that $k$-mixup preserves cluster and manifold structures, and we extend theory studying the efficacy of standard mixup to the $k$-mixup case. Our empirical results show that training with $k$-mixup further improves generalization and robustness across several network architectures and benchmark datasets of differing modalities. For the wide variety of real datasets considered, the performance gains of $k$-mixup over standard mixup are similar to or larger than the gains of mixup itself over standard ERM after hyperparameter optimization. In several instances, in fact, $k$-mixup achieves gains in settings where standard mixup has negligible to zero improvement over ERM.

Quantifying the dependence between high-dimensional random variables is central to statistical learning and inference. Two classical methods are canonical correlation analysis (CCA), which identifies maximally correlated projected versions of the original variables, and Shannon's mutual information, which is a universal dependence measure that also captures high-order dependencies. However, CCA only accounts for linear dependence, which may be insufficient for certain applications, while mutual information is often infeasible to compute/estimate in high dimensions. This work proposes a middle ground in the form of a scalable information-theoretic generalization of CCA, termed max-sliced mutual information (mSMI). mSMI equals the maximal mutual information between low-dimensional projections of the high-dimensional variables, which reduces back to CCA in the Gaussian case. It enjoys the best of both worlds: capturing intricate dependencies in the data while being amenable to fast computation and scalable estimation from samples. We show that mSMI retains favorable structural properties of Shannon's mutual information, like variational forms and identification of independence. We then study statistical estimation of mSMI, propose an efficiently computable neural estimator, and couple it with formal non-asymptotic error bounds. We present experiments that demonstrate the utility of mSMI for several tasks, encompassing independence testing, multi-view representation learning, algorithmic fairness, and generative modeling. We observe that mSMI consistently outperforms competing methods with little-to-no computational overhead.

We study the problem of overcoming exponential sample complexity in differential entropy estimation under Gaussian convolutions. Specifically, we consider the estimation of the differential entropy $h(X+Z)$ via $n$ independently and identically distributed samples of $X$, where $X$ and $Z$ are independent $D$-dimensional random variables with $X$ sub-Gaussian with bounded second moment and $Z\sim\mathcal{N}(0,\sigma^2I_D)$. Under the absolute-error loss, the above problem has a parametric estimation rate of $\frac{c^D}{\sqrt{n}}$, which is exponential in data dimension $D$ and often problematic for applications. We overcome this exponential sample complexity by projecting $X$ to a low-dimensional space via principal component analysis (PCA) before the entropy estimation, and show that the asymptotic error overhead vanishes as the unexplained variance of the PCA vanishes. This implies near-optimal performance for inherently low-dimensional structures embedded in high-dimensional spaces, including hidden-layer outputs of deep neural networks (DNN), which can be used to estimate mutual information (MI) in DNNs. We provide numerical results verifying the performance of our PCA approach on Gaussian and spiral data. We also apply our method to analysis of information flow through neural network layers (c.f. information bottleneck), with results measuring mutual information in a noisy fully connected network and a noisy convolutional neural network (CNN) for MNIST classification.

Finding multiple solutions of non-convex optimization problems is a ubiquitous yet challenging task. Most past algorithms either apply single-solution optimization methods from multiple random initial guesses or search in the vicinity of found solutions using ad hoc heuristics. We present an end-to-end method to learn the proximal operator of a family of training problems so that multiple local minima can be quickly obtained from initial guesses by iterating the learned operator, emulating the proximal-point algorithm that has fast convergence. The learned proximal operator can be further generalized to recover multiple optima for unseen problems at test time, enabling applications such as object detection. The key ingredient in our formulation is a proximal regularization term, which elevates the convexity of our training loss: by applying recent theoretical results, we show that for weakly-convex objectives with Lipschitz gradients, training of the proximal operator converges globally with a practical degree of over-parameterization. We further present an exhaustive benchmark for multi-solution optimization to demonstrate the effectiveness of our method. Searching for multiple optima of an optimization problem is a ubiquitous yet under-explored task. In applications like low-rank recovery (Ge et al., 2017), topology optimization (Papadopoulos et al., 2021), object detection (Lin et al., 2014), and symmetry detection (Shi et al., 2020), it is desirable to recover multiple near-optimal solutions, either because there are many equally-performant global optima or due to the fact that the optimization objective does not capture user preferences precisely. Even for single-solution non-convex optimization, typical methods look for multiple local optima from random initial guesses before picking the best local optimum. Additionally, it is often desirable to obtain solutions to a family of optimization problems with parameters not known in advance, for instance, the weight of a regularization term, without having to restart from scratch. R is the objective function depending on τ. The goal of MSO is to identify multiple solutions for each τ T, i.e., the set {x As finding all global minima in the general case is extremely challenging, realistically our goal is to find a diverse set of local minima.

Sliced mutual information (SMI) is defined as an average of mutual information (MI) terms between one-dimensional random projections of the random variables. It serves as a surrogate measure of dependence to classic MI that preserves many of its properties but is more scalable to high dimensions. However, a quantitative characterization of how SMI itself and estimation rates thereof depend on the ambient dimension, which is crucial to the understanding of scalability, remain obscure. This work provides a multifaceted account of the dependence of SMI on dimension, under a broader framework termed $k$-SMI, which considers projections to $k$-dimensional subspaces. Using a new result on the continuity of differential entropy in the 2-Wasserstein metric, we derive sharp bounds on the error of Monte Carlo (MC)-based estimates of $k$-SMI, with explicit dependence on $k$ and the ambient dimension, revealing their interplay with the number of samples. We then combine the MC integrator with the neural estimation framework to provide an end-to-end $k$-SMI estimator, for which optimal convergence rates are established. We also explore asymptotics of the population $k$-SMI as dimension grows, providing Gaussian approximation results with a residual that decays under appropriate moment bounds. All our results trivially apply to SMI by setting $k=1$. Our theory is validated with numerical experiments and is applied to sliced InfoGAN, which altogether provide a comprehensive quantitative account of the scalability question of $k$-SMI, including SMI as a special case when $k=1$.

The need for efficiently comparing and representing datasets with unknown alignment spans various fields, from model analysis and comparison in machine learning to trend discovery in collections of medical datasets. We use manifold learning to compare the intrinsic geometric structures of different datasets by comparing their diffusion operators, symmetric positive-definite (SPD) matrices that relate to approximations of the continuous Laplace-Beltrami operator from discrete samples. Existing methods typically compare such operators in a pointwise manner or assume known data alignment. Instead, we exploit the Riemannian geometry of SPD matrices to compare these operators and define a new theoretically-motivated distance based on a lower bound of the log-Euclidean metric. Our framework facilitates comparison of data manifolds expressed in datasets with different sizes, numbers of features, and measurement modalities. Our log-Euclidean signature (LES) distance recovers meaningful structural differences, outperforming competing methods in various application domains.

Understanding the generalization of deep neural networks is one of the most important tasks in deep learning. Although much progress has been made, theoretical error bounds still often behave disparately from empirical observations. In this work, we develop margin-based generalization bounds, where the margins are normalized with optimal transport costs between independent random subsets sampled from the training distribution. In particular, the optimal transport cost can be interpreted as a generalization of variance which captures the structural properties of the learned feature space. Our bounds robustly predict the generalization error, given training data and network parameters, on large scale datasets. Theoretically, we demonstrate that the concentration and separation of features play crucial roles in generalization, supporting empirical results in the literature. The code is available at \url{https://github.com/chingyaoc/kV-Margin}.

Optimal transport (OT) is a popular tool in machine learning to compare probability measures geometrically, but it comes with substantial computational burden. Linear programming algorithms for computing OT distances scale cubically in the size of the input, making OT impractical in the large-sample regime. We introduce a practical algorithm, which relies on a quantization step, to estimate OT distances between measures given cheap sample access. We also provide a variant of our algorithm to improve the performance of approximate solvers, focusing on those for entropy-regularized transport. We give theoretical guarantees on the benefits of this quantization step and display experiments showing that it behaves well in practice, providing a practical approximation algorithm that can be used as a drop-in replacement for existing OT estimators.