arXiv subjects

Stefanie Jegelka

Publications and source records attributed to Stefanie Jegelka.

At least 109 records · Page 6Linked to original sources

arXiv2020

IDEAL: Inexact DEcentralized Accelerated Augmented Lagrangian Method

We introduce a framework for designing primal methods under the decentralized optimization setting where local functions are smooth and strongly convex. Our approach consists of approximately solving a sequence of sub-problems induced by the accelerated augmented Lagrangian method, thereby providing a systematic way for deriving several well-known decentralized algorithms including EXTRA arXiv:1404.6264 and SSDA arXiv:1702.08704. When coupled with accelerated gradient descent, our framework yields a novel primal algorithm whose convergence rate is optimal and matched by recently derived lower bounds. We provide experimental results that demonstrate the effectiveness of the proposed algorithm on highly ill-conditioned problems.

math.OC↗

arXiv2020

Distributionally Robust Bayesian Optimization

Robustness to distributional shift is one of the key challenges of contemporary machine learning. Attaining such robustness is the goal of distributionally robust optimization, which seeks a solution to an optimization problem that is worst-case robust under a specified distributional shift of an uncontrolled covariate. In this paper, we study such a problem when the distributional shift is measured via the maximum mean discrepancy (MMD). For the setting of zeroth-order, noisy optimization, we present a novel distributionally robust Bayesian optimization algorithm (DRBO). Our algorithm provably obtains sub-linear robust regret in various settings that differ in how the uncertain covariate is observed. We demonstrate the robust performance of our method on both synthetic and real-world benchmarks.

stat.ML↗

arXiv2020

Strength from Weakness: Fast Learning Using Weak Supervision

We study generalization properties of weakly supervised learning. That is, learning where only a few "strong" labels (the actual target of our prediction) are present but many more "weak" labels are available. In particular, we show that having access to weak labels can significantly accelerate the learning rate for the strong task to the fast rate of $\mathcal{O}(\nicefrac1n)$, where $n$ denotes the number of strongly labeled data points. This acceleration can happen even if by itself the strongly labeled data admits only the slower $\mathcal{O}(\nicefrac{1}{\sqrt{n}})$ rate. The actual acceleration depends continuously on the number of weak labels available, and on the relation between the two tasks. Our theoretical results are reflected empirically across a range of tasks and illustrate how weak labels speed up learning on the strong task.

cs.LG↗

arXiv2020

What Can Neural Networks Reason About?

Neural networks have succeeded in many reasoning tasks. Empirically, these tasks require specialized network structures, e.g., Graph Neural Networks (GNNs) perform well on many such tasks, but less structured networks fail. Theoretically, there is limited understanding of why and when a network structure generalizes better than others, although they have equal expressive power. In this paper, we develop a framework to characterize which reasoning tasks a network can learn well, by studying how well its computation structure aligns with the algorithmic structure of the relevant reasoning process. We formally define this algorithmic alignment and derive a sample complexity bound that decreases with better alignment. This framework offers an explanation for the empirical success of popular reasoning models, and suggests their limitations. As an example, we unify seemingly different reasoning tasks, such as intuitive physics, visual question answering, and shortest paths, via the lens of a powerful algorithmic paradigm, dynamic programming (DP). We show that GNNs align with DP and thus are expected to solve these tasks. On several reasoning tasks, our theory is supported by empirical results.

cs.LG↗

arXiv2020

Generalization and Representational Limits of Graph Neural Networks

We address two fundamental questions about graph neural networks (GNNs). First, we prove that several important graph properties cannot be computed by GNNs that rely entirely on local information. Such GNNs include the standard message passing models, and more powerful spatial variants that exploit local graph structure (e.g., via relative orientation of messages, or local port ordering) to distinguish neighbors of each node. Our treatment includes a novel graph-theoretic formalism. Second, we provide the first data dependent generalization bounds for message passing GNNs. This analysis explicitly accounts for the local permutation invariance of GNNs. Our bounds are much tighter than existing VC-dimension based guarantees for GNNs, and are comparable to Rademacher bounds for recurrent neural networks.

cs.LG↗

arXiv2020

On the Complexity of Minimizing Convex Finite Sums Without Using the Indices of the Individual Functions

Recent advances in randomized incremental methods for minimizing $L$-smooth $μ$-strongly convex finite sums have culminated in tight complexity of $\tilde{O}((n+\sqrt{n L/μ})\log(1/ε))$ and $O(n+\sqrt{nL/ε})$, where $μ>0$ and $μ=0$, respectively, and $n$ denotes the number of individual functions. Unlike incremental methods, stochastic methods for finite sums do not rely on an explicit knowledge of which individual function is being addressed at each iteration, and as such, must perform at least $Ω(n^2)$ iterations to obtain $O(1/n^2)$-optimal solutions. In this work, we exploit the finite noise structure of finite sums to derive a matching $O(n^2)$-upper bound under the global oracle model, showing that this lower bound is indeed tight. Following a similar approach, we propose a novel adaptation of SVRG which is both \emph{compatible with stochastic oracles}, and achieves complexity bounds of $\tilde{O}((n^2+n\sqrt{L/μ})\log(1/ε))$ and $O(n\sqrt{L/ε})$, for $μ>0$ and $μ=0$, respectively. Our bounds hold w.h.p. and match in part existing lower bounds of $\tildeΩ(n^2+\sqrt{nL/μ}\log(1/ε))$ and $\tildeΩ(n^2+\sqrt{nL/ε})$, for $μ>0$ and $μ=0$, respectively.

cs.LG↗

arXiv2019

Are Girls Neko or Shōjo? Cross-Lingual Alignment of Non-Isomorphic Embeddings with Iterative Normalization

Cross-lingual word embeddings (CLWE) underlie many multilingual natural language processing systems, often through orthogonal transformations of pre-trained monolingual embeddings. However, orthogonal mapping only works on language pairs whose embeddings are naturally isomorphic. For non-isomorphic pairs, our method (Iterative Normalization) transforms monolingual embeddings to make orthogonal alignment easier by simultaneously enforcing that (1) individual word vectors are unit length, and (2) each language's average vector is zero. Iterative Normalization consistently improves word translation accuracy of three CLWE methods, with the largest improvement observed on English-Japanese (from 2% to 44% test accuracy).

cs.CL↗

arXiv2019

The Role of Embedding Complexity in Domain-invariant Representations

Unsupervised domain adaptation aims to generalize the hypothesis trained in a source domain to an unlabeled target domain. One popular approach to this problem is to learn domain-invariant embeddings for both domains. In this work, we study, theoretically and empirically, the effect of the embedding complexity on generalization to the target domain. In particular, this complexity affects an upper bound on the target risk; this is reflected in experiments, too. Next, we specify our theoretical framework to multilayer neural networks. As a result, we develop a strategy that mitigates sensitivity to the embedding complexity, and empirically achieves performance on par with or better than the best layer-dependent complexity tradeoff.

cs.LG↗

arXiv2019

Robust GANs against Dishonest Adversaries

Robustness of deep learning models is a property that has recently gained increasing attention. We explore a notion of robustness for generative adversarial models that is pertinent to their internal interactive structure, and show that, perhaps surprisingly, the GAN in its original form is not robust. Our notion of robustness relies on a perturbed discriminator, or noisy, adversarial interference with its feedback. We explore, theoretically and empirically, the effect of model and training properties on this robustness. In particular, we show theoretical conditions for robustness that are supported by empirical evidence. We also test the effect of regularization. Our results suggest variations of GANs that are indeed more robust to noisy attacks and have more stable training behavior, requiring less regularization in general. Inspired by our theoretical results, we further extend our framework to obtain a class of models related to WGAN, with good empirical performance. Overall, our results suggest a new perspective on understanding and designing GAN models from the viewpoint of their internal robustness.

cs.LG↗

arXiv2019

Flexible Modeling of Diversity with Strongly Log-Concave Distributions

Strongly log-concave (SLC) distributions are a rich class of discrete probability distributions over subsets of some ground set. They are strictly more general than strongly Rayleigh (SR) distributions such as the well-known determinantal point process. While SR distributions offer elegant models of diversity, they lack an easy control over how they express diversity. We propose SLC as the right extension of SR that enables easier, more intuitive control over diversity, illustrating this via examples of practical importance. We develop two fundamental tools needed to apply SLC distributions to learning and inference: sampling and mode finding. For sampling we develop an MCMC sampler and give theoretical mixing time bounds. For mode finding, we establish a weak log-submodularity property for SLC functions and derive optimization guarantees for a distorted greedy algorithm.

cs.LG↗

arXiv2019

Distributionally Robust Optimization and Generalization in Kernel Methods

Distributionally robust optimization (DRO) has attracted attention in machine learning due to its connections to regularization, generalization, and robustness. Existing work has considered uncertainty sets based on phi-divergences and Wasserstein distances, each of which have drawbacks. In this paper, we study DRO with uncertainty sets measured via maximum mean discrepancy (MMD). We show that MMD DRO is roughly equivalent to regularization by the Hilbert norm and, as a byproduct, reveal deep connections to classic results in statistical learning. In particular, we obtain an alternative proof of a generalization bound for Gaussian kernel ridge regression via a DRO lense. The proof also suggests a new regularizer. Our results apply beyond kernel methods: we derive a generically applicable approximation of MMD DRO, and show that it generalizes recent work on variance-based regularization.

cs.LG↗

arXiv2019

Learning Generative Models across Incomparable Spaces

Generative Adversarial Networks have shown remarkable success in learning a distribution that faithfully recovers a reference distribution in its entirety. However, in some cases, we may want to only learn some aspects (e.g., cluster or manifold structure), while modifying others (e.g., style, orientation or dimension). In this work, we propose an approach to learn generative models across such incomparable spaces, and demonstrate how to steer the learned distribution towards target properties. A key component of our model is the Gromov-Wasserstein distance, a notion of discrepancy that compares distributions relationally rather than absolutely. While this framework subsumes current generative models in identically reproducing distributions, its inherent flexibility allows application to tasks in manifold learning, relational learning and cross-domain learning.

cs.LG↗

arXiv2019

Towards Optimal Transport with Global Invariances

Many problems in machine learning involve calculating correspondences between sets of objects, such as point clouds or images. Discrete optimal transport provides a natural and successful approach to such tasks whenever the two sets of objects can be represented in the same space, or at least distances between them can be directly evaluated. Unfortunately neither requirement is likely to hold when object representations are learned from data. Indeed, automatically derived representations such as word embeddings are typically fixed only up to some global transformations, for example, reflection or rotation. As a result, pairwise distances across two such instances are ill-defined without specifying their relative transformation. In this work, we propose a general framework for optimal transport in the presence of latent global transformations. We cast the problem as a joint optimization over transport couplings and transformations chosen from a flexible class of invariances, propose algorithms to solve it, and show promising results in various tasks, including a popular unsupervised word translation benchmark.

stat.ML↗

arXiv2019

How Powerful are Graph Neural Networks?

Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs to capture different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.

cs.LG↗

arXiv2019

Inorganic Materials Synthesis Planning with Literature-Trained Neural Networks

Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural language text, we apply word embeddings from language models, which are fed into a named entity recognition model, upon which a conditional variational autoencoder is trained to generate syntheses for arbitrary materials. We show the potential of this technique by predicting precursors for two perovskite materials, using only training data published over a decade prior to their first reported syntheses. We demonstrate that the model learns representations of materials corresponding to synthesis-related properties, and that the model's behavior complements existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.

cond-mat.mtrl-sci↗

arXiv2018

Adversarially Robust Optimization with Gaussian Processes

In this paper, we consider the problem of Gaussian process (GP) optimization with an added robustness requirement: The returned point may be perturbed by an adversary, and we require the function value to remain as high as possible even after this perturbation. This problem is motivated by settings in which the underlying functions during optimization and implementation stages are different, or when one is interested in finding an entire region of good inputs rather than only a single point. We show that standard GP optimization algorithms do not exhibit the desired robustness properties, and provide a novel confidence-bound based algorithm StableOpt for this purpose. We rigorously establish the required number of samples for StableOpt to find a near-optimal point, and we complement this guarantee with an algorithm-independent lower bound. We experimentally demonstrate several potential applications of interest using real-world data sets, and we show that StableOpt consistently succeeds in finding a stable maximizer where several baseline methods fail.

stat.ML↗

arXiv2018

Optimization as Estimation with Gaussian Processes in Bandit Settings

Recently, there has been rising interest in Bayesian optimization -- the optimization of an unknown function with assumptions usually expressed by a Gaussian Process (GP) prior. We study an optimization strategy that directly uses an estimate of the argmax of the function. This strategy offers both practical and theoretical advantages: no tradeoff parameter needs to be selected, and, moreover, we establish close connections to the popular GP-UCB and GP-PI strategies. Our approach can be understood as automatically and adaptively trading off exploration and exploitation in GP-UCB and GP-PI. We illustrate the effects of this adaptive tuning via bounds on the regret as well as an extensive empirical evaluation on robotics and vision tasks, demonstrating the robustness of this strategy for a range of performance criteria.

stat.ML↗

arXiv2018

Discrete Sampling using Semigradient-based Product Mixtures

We consider the problem of inference in discrete probabilistic models, that is, distributions over subsets of a finite ground set. These encompass a range of well-known models in machine learning, such as determinantal point processes and Ising models. Locally-moving Markov chain Monte Carlo algorithms, such as the Gibbs sampler, are commonly used for inference in such models, but their convergence is, at times, prohibitively slow. This is often caused by state-space bottlenecks that greatly hinder the movement of such samplers. We propose a novel sampling strategy that uses a specific mixture of product distributions to propose global moves and, thus, accelerate convergence. Furthermore, we show how to construct such a mixture using semigradient information. We illustrate the effectiveness of combining our sampler with existing ones, both theoretically on an example model, as well as practically on three models learned from real-world data sets.

cs.LG↗