Near-Interpolators: Rapid Norm Growth and the Trade-Off between Interpolation and Generalization

We study the generalization capability of nearly-interpolating linear regressors: $\boldsymbol{\beta}$'s whose training error $\tau$ is positive but small, i.e., below the noise floor. Under a random matrix theoretic assumption on the data distribution and an eigendecay assumption on the data covariance matrix $\boldsymbol{\Sigma}$, we demonstrate that any near-interpolator exhibits rapid norm growth: for $\tau$ fixed, $\boldsymbol{\beta}$ has squared $\ell_2$-norm $\mathbb{E}[\|{\boldsymbol{\beta}}\|_{2}^{2}] = \Omega(n^{\alpha})$ where $n$ is the number of samples and $\alpha >1$ is the exponent of the eigendecay, i.e., $\lambda_i(\boldsymbol{\Sigma}) \sim i^{-\alpha}$. This implies that existing data-independent norm-based bounds are necessarily loose. On the other hand, in the same regime we precisely characterize the asymptotic trade-off between interpolation and generalization. Our characterization reveals that larger norm scaling exponents $\alpha$ correspond to worse trade-offs between interpolation and generalization. We verify empirically that a similar phenomenon holds for nearly-interpolating shallow neural networks.

Spectral Neural Networks: Approximation Theory and Optimization Landscape

There is a large variety of machine learning methodologies that are based on the extraction of spectral geometric information from data. However, the implementations of many of these methods often depend on traditional eigensolvers, which present limitations when applied in practical online big data scenarios. To address some of these challenges, researchers have proposed different strategies for training neural networks as alternatives to traditional eigensolvers, with one such approach known as Spectral Neural Network (SNN). In this paper, we investigate key theoretical aspects of SNN. First, we present quantitative insights into the tradeoff between the number of neurons and the amount of spectral geometric information a neural network learns. Second, we initiate a theoretical exploration of the optimization landscape of SNN's objective to shed light on the training dynamics of SNN. Unlike typical studies of convergence to global solutions of NN training dynamics, SNN presents an additional complexity due to its non-convex ambient loss function.

Generalization Error without Independence: Denoising, Linear Regression, and Transfer Learning

Studying the generalization abilities of linear models with real data is a central question in statistical learning. While there exist a limited number of prior important works (Loureiro et al. (2021A, 2021B), Wei et al. 2022) that do validate theoretical work with real data, these works have limitations due to technical assumptions. These assumptions include having a well-conditioned covariance matrix and having independent and identically distributed data. These assumptions are not necessarily valid for real data. Additionally, prior works that do address distributional shifts usually make technical assumptions on the joint distribution of the train and test data (Tripuraneni et al. 2021, Wu and Xu 2020), and do not test on real data. In an attempt to address these issues and better model real data, we look at data that is not I.I.D. but has a low-rank structure. Further, we address distributional shift by decoupling assumptions on the training and test distribution. We provide analytical formulas for the generalization error of the denoising problem that are asymptotically exact. These are used to derive theoretical results for linear regression, data augmentation, principal component regression, and transfer learning. We validate all of our theoretical results on real data and have a low relative mean squared error of around 1% between the empirical risk and our estimated risk.

Under-Parameterized Double Descent for Ridge Regularized Least Squares Denoising of Data on a Line

The relationship between the number of training data points, the number of parameters in a statistical model, and the generalization capabilities of the model has been widely studied. Previous work has shown that double descent can occur in the over-parameterized regime, and believe that the standard bias-variance trade-off holds in the under-parameterized regime. In this paper, we present a simple example that provably exhibits double descent in the under-parameterized regime. For simplicity, we look at the ridge regularized least squares denoising problem with data on a line embedded in high-dimension space. By deriving an asymptotically accurate formula for the generalization error, we observe sample-wise and parameter-wise double descent with the peak in the under-parameterized regime rather than at the interpolation point or in the over-parameterized regime. Further, the peak of the sample-wise double descent curve corresponds to a peak in the curve for the norm of the estimator, and adjusting $\mu$, the strength of the ridge regularization, shifts the location of the peak. We observe that parameter-wise double descent occurs for this model for small $\mu$. For larger values of $\mu$, we observe that the curve for the norm of the estimator has a peak but that this no longer translates to a peak in the generalization error. Moreover, we study the training error for this problem. The considered problem setup allows for studying the interaction between two regularizers. We provide empirical evidence that the model implicitly favors using the ridge regularizer over the input data noise regularizer. Thus, we show that even though both regularizers regularize the same quantity, i.e., the norm of the estimator, they are not equivalent.

Supermodular Rank: Set Function Decomposition and Optimization

We define the supermodular rank of a function on a lattice. This is the smallest number of terms needed to decompose it into a sum of supermodular functions. The supermodular summands are defined with respect to different partial orders. We characterize the maximum possible value of the supermodular rank and describe the functions with fixed supermodular rank. We analogously define the submodular rank. We use submodular decompositions to optimize set functions. Given a bound on the submodular rank of a set function, we formulate an algorithm that splits an optimization problem into submodular subproblems. We show that this method improves the approximation ratio guarantees of several algorithms for monotone set function maximization and ratio of set functions minimization, at a computation overhead that depends on the submodular rank.

Predicting the Future of AI with AI: High-quality link prediction in an exponentially growing knowledge network

A tool that could suggest new personalized research directions and ideas by taking insights from the scientific literature could significantly accelerate the progress of science. A field that might benefit from such an approach is artificial intelligence (AI) research, where the number of scientific publications has been growing exponentially over the last years, making it challenging for human researchers to keep track of the progress. Here, we use AI techniques to predict the future research directions of AI itself. We develop a new graph-based benchmark based on real-world data -- the Science4Cast benchmark, which aims to predict the future state of an evolving semantic network of AI. For that, we use more than 100,000 research papers and build up a knowledge network with more than 64,000 concept nodes. We then present ten diverse methods to tackle this task, ranging from pure statistical to pure learning methods. Surprisingly, the most powerful methods use a carefully curated set of network features, rather than an end-to-end AI approach. It indicates a great potential that can be unleashed for purely ML approaches without human knowledge. Ultimately, better predictions of new future research directions will be a crucial component of more advanced research suggestion tools.

How can classical multidimensional scaling go wrong?

Given a matrix $D$ describing the pairwise dissimilarities of a data set, a common task is to embed the data points into Euclidean space. The classical multidimensional scaling (cMDS) algorithm is a widespread method to do this. However, theoretical analysis of the robustness of the algorithm and an in-depth analysis of its performance on non-Euclidean metrics is lacking. In this paper, we derive a formula, based on the eigenvalues of a matrix obtained from $D$, for the Frobenius norm of the difference between $D$ and the metric $D_{\text{cmds}}$ returned by cMDS. This error analysis leads us to the conclusion that when the derived matrix has a significant number of negative eigenvalues, then $\|D-D_{\text{cmds}}\|_F$, after initially decreasing, will eventually increase as we increase the dimension. Hence, counterintuitively, the quality of the embedding degrades as we increase the dimension. We empirically verify that the Frobenius norm increases as we increase the dimension for a variety of non-Euclidean metrics. We also show on several benchmark datasets that this degradation in the embedding results in the classification accuracy of both simple (e.g., 1-nearest neighbor) and complex (e.g., multi-layer neural nets) classifiers decreasing as we increase the embedding dimension. Finally, our analysis leads us to a new efficiently computable algorithm that returns a matrix $D_l$ that is at least as close to the original distances as $D_t$ (the Euclidean metric closest in $\ell_2$ distance). While $D_l$ is not metric, when given as input to cMDS instead of $D$, it empirically results in solutions whose distance to $D$ does not increase when we increase the dimension and the classification accuracy degrades less than the cMDS solution.

An Analysis of COVID-19 Knowledge Graph Construction and Applications

The construction and application of knowledge graphs have seen a rapid increase across many disciplines in recent years. Additionally, the problem of uncovering relationships between developments in the COVID-19 pandemic and social media behavior is of great interest to researchers hoping to curb the spread of the disease. In this paper we present a knowledge graph constructed from COVID-19 related tweets in the Los Angeles area, supplemented with federal and state policy announcements and disease spread statistics. By incorporating dates, topics, and events as entities, we construct a knowledge graph that describes the connections between these useful information. We use natural language processing and change point analysis to extract tweet-topic, tweet-date, and event-date relations. Further analysis on the constructed knowledge graph provides insight into how tweets reflect public sentiments towards COVID-19 related topics and how changes in these sentiments correlate with real-world events.

Tree! I am no Tree! I am a Low Dimensional Hyperbolic Embedding

Given data, finding a faithful low-dimensional hyperbolic embedding of the data is a key method by which we can extract hierarchical information or learn representative geometric features of the data. In this paper, we explore a new method for learning hyperbolic representations that takes a metric-first approach. Rather than determining the low-dimensional hyperbolic embedding directly, we learn a tree structure on the data as an intermediate step. This tree structure can then be used directly to extract hierarchical information, embedded into a hyperbolic manifold using Sarkar's construction (Sarkar, 2012), or used as a tree approximation of the original metric. To this end, we present a novel fast algorithm TreeRep such that, given a $\delta$-hyperbolic metric (for any $\delta \geq 0$), the algorithm learns a tree structure that approximates the original metric. In the case when $\delta = 0$, we show analytically that TreeRep exactly recovers the original tree structure. We show empirically that TreeRep is not only many orders of magnitude faster than previous known algorithms, but also produces metrics with lower average distortion and higher mean average precision than most previous algorithms for learning hyperbolic embeddings, extracting hierarchical information, and approximating metrics via tree metrics.

Project and Forget: Solving Large-Scale Metric Constrained Problems

Given a set of dissimilarity measurements amongst data points, determining what metric representation is most "consistent" with the input measurements or the metric that best captures the relevant geometric features of the data is a key step in many machine learning algorithms. Existing methods are restricted to specific kinds of metrics or small problem sizes because of the large number of metric constraints in such problems. In this paper, we provide an active set algorithm, Project and Forget, that uses Bregman projections, to solve metric constrained problems with many (possibly exponentially) inequality constraints. We provide a theoretical analysis of \textsc{Project and Forget} and prove that our algorithm converges to the global optimal solution and that the $L_2$ distance of the current iterate to the optimal solution decays asymptotically at an exponential rate. We demonstrate that using our method we can solve large problem instances of three types of metric constrained problems: general weight correlation clustering, metric nearness, and metric learning; in each case, out-performing the state of the art methods with respect to CPU times and problem sizes.