arXiv subjects

Stefanie Jegelka

Publications and source records attributed to Stefanie Jegelka.

At least 91 records · Page 5Linked to original sources

arXiv2022

Training invariances and the low-rank phenomenon: beyond linear networks

The implicit bias induced by the training of neural networks has become a topic of rigorous study. In the limit of gradient flow and gradient descent with appropriate step size, it has been shown that when one trains a deep linear network with logistic or exponential loss on linearly separable data, the weights converge to rank-1 matrices. In this paper, we extend this theoretical result to the last few linear layers of the much wider class of nonlinear ReLU-activated feedforward networks containing fully-connected layers and skip connections. Similar to the linear case, the proof relies on specific local training invariances, sometimes referred to as alignment, which we show to hold for submatrices where neurons are stably-activated in all training examples, and it reflects empirical results in the literature. We also show this is not true in general for the full matrix of ReLU fully-connected layers. Our proof relies on a specific decomposition of the network into a multilinear function and another ReLU network whose weights are constant under a certain parameter directional convergence.

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arXiv2022

Theory of Graph Neural Networks: Representation and Learning

Graph Neural Networks (GNNs), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in practice. This article summarizes a selection of the emerging theoretical results on approximation and learning properties of widely used message passing GNNs and higher-order GNNs, focusing on representation, generalization and extrapolation. Along the way, it summarizes mathematical connections.

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arXiv2022

Optimal approximation for unconstrained non-submodular minimization

Submodular function minimization is well studied, and existing algorithms solve it exactly or up to arbitrary accuracy. However, in many applications, such as structured sparse learning or batch Bayesian optimization, the objective function is not exactly submodular, but close. In this case, no theoretical guarantees exist. Indeed, submodular minimization algorithms rely on intricate connections between submodularity and convexity. We show how these relations can be extended to obtain approximation guarantees for minimizing non-submodular functions, characterized by how close the function is to submodular. We also extend this result to noisy function evaluations. Our approximation results are the first for minimizing non-submodular functions, and are optimal, as established by our matching lower bound.

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arXiv2022

Robust Contrastive Learning against Noisy Views

Contrastive learning relies on an assumption that positive pairs contain related views, e.g., patches of an image or co-occurring multimodal signals of a video, that share certain underlying information about an instance. But what if this assumption is violated? The literature suggests that contrastive learning produces suboptimal representations in the presence of noisy views, e.g., false positive pairs with no apparent shared information. In this work, we propose a new contrastive loss function that is robust against noisy views. We provide rigorous theoretical justifications by showing connections to robust symmetric losses for noisy binary classification and by establishing a new contrastive bound for mutual information maximization based on the Wasserstein distance measure. The proposed loss is completely modality-agnostic and a simple drop-in replacement for the InfoNCE loss, which makes it easy to apply to existing contrastive frameworks. We show that our approach provides consistent improvements over the state-of-the-art on image, video, and graph contrastive learning benchmarks that exhibit a variety of real-world noise patterns.

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arXiv2021

Can contrastive learning avoid shortcut solutions?

The generalization of representations learned via contrastive learning depends crucially on what features of the data are extracted. However, we observe that the contrastive loss does not always sufficiently guide which features are extracted, a behavior that can negatively impact the performance on downstream tasks via "shortcuts", i.e., by inadvertently suppressing important predictive features. We find that feature extraction is influenced by the difficulty of the so-called instance discrimination task (i.e., the task of discriminating pairs of similar points from pairs of dissimilar ones). Although harder pairs improve the representation of some features, the improvement comes at the cost of suppressing previously well represented features. In response, we propose implicit feature modification (IFM), a method for altering positive and negative samples in order to guide contrastive models towards capturing a wider variety of predictive features. Empirically, we observe that IFM reduces feature suppression, and as a result improves performance on vision and medical imaging tasks. The code is available at: \url{https://github.com/joshr17/IFM}.

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arXiv2021

Measuring Generalization with Optimal Transport

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}.

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arXiv2021

What training reveals about neural network complexity

This work explores the Benevolent Training Hypothesis (BTH) which argues that the complexity of the function a deep neural network (NN) is learning can be deduced by its training dynamics. Our analysis provides evidence for BTH by relating the NN's Lipschitz constant at different regions of the input space with the behavior of the stochastic training procedure. We first observe that the Lipschitz constant close to the training data affects various aspects of the parameter trajectory, with more complex networks having a longer trajectory, bigger variance, and often veering further from their initialization. We then show that NNs whose 1st layer bias is trained more steadily (i.e., slowly and with little variation) have bounded complexity even in regions of the input space that are far from any training point. Finally, we find that steady training with Dropout implies a training- and data-dependent generalization bound that grows poly-logarithmically with the number of parameters. Overall, our results support the intuition that good training behavior can be a useful bias towards good generalization.

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arXiv2021

Counting Substructures with Higher-Order Graph Neural Networks: Possibility and Impossibility Results

While message passing Graph Neural Networks (GNNs) have become increasingly popular architectures for learning with graphs, recent works have revealed important shortcomings in their expressive power. In response, several higher-order GNNs have been proposed that substantially increase the expressive power, albeit at a large computational cost. Motivated by this gap, we explore alternative strategies and lower bounds. In particular, we analyze a new recursive pooling technique of local neighborhoods that allows different tradeoffs of computational cost and expressive power. First, we prove that this model can count subgraphs of size $k$, and thereby overcomes a known limitation of low-order GNNs. Second, we show how recursive pooling can exploit sparsity to reduce the computational complexity compared to the existing higher-order GNNs. More generally, we provide a (near) matching information-theoretic lower bound for counting subgraphs with graph representations that pool over representations of derived (sub-)graphs. We also discuss lower bounds on time complexity.

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arXiv2021

Scaling up Continuous-Time Markov Chains Helps Resolve Underspecification

Modeling the time evolution of discrete sets of items (e.g., genetic mutations) is a fundamental problem in many biomedical applications. We approach this problem through the lens of continuous-time Markov chains, and show that the resulting learning task is generally underspecified in the usual setting of cross-sectional data. We explore a perhaps surprising remedy: including a number of additional independent items can help determine time order, and hence resolve underspecification. This is in sharp contrast to the common practice of limiting the analysis to a small subset of relevant items, which is followed largely due to poor scaling of existing methods. To put our theoretical insight into practice, we develop an approximate likelihood maximization method for learning continuous-time Markov chains, which can scale to hundreds of items and is orders of magnitude faster than previous methods. We demonstrate the effectiveness of our approach on synthetic and real cancer data.

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arXiv2021

Information Obfuscation of Graph Neural Networks

While the advent of Graph Neural Networks (GNNs) has greatly improved node and graph representation learning in many applications, the neighborhood aggregation scheme exposes additional vulnerabilities to adversaries seeking to extract node-level information about sensitive attributes. In this paper, we study the problem of protecting sensitive attributes by information obfuscation when learning with graph structured data. We propose a framework to locally filter out pre-determined sensitive attributes via adversarial training with the total variation and the Wasserstein distance. Our method creates a strong defense against inference attacks, while only suffering small loss in task performance. Theoretically, we analyze the effectiveness of our framework against a worst-case adversary, and characterize an inherent trade-off between maximizing predictive accuracy and minimizing information leakage. Experiments across multiple datasets from recommender systems, knowledge graphs and quantum chemistry demonstrate that the proposed approach provides a robust defense across various graph structures and tasks, while producing competitive GNN encoders for downstream tasks.

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arXiv2021

Optimization of Graph Neural Networks: Implicit Acceleration by Skip Connections and More Depth

Graph Neural Networks (GNNs) have been studied through the lens of expressive power and generalization. However, their optimization properties are less well understood. We take the first step towards analyzing GNN training by studying the gradient dynamics of GNNs. First, we analyze linearized GNNs and prove that despite the non-convexity of training, convergence to a global minimum at a linear rate is guaranteed under mild assumptions that we validate on real-world graphs. Second, we study what may affect the GNNs' training speed. Our results show that the training of GNNs is implicitly accelerated by skip connections, more depth, and/or a good label distribution. Empirical results confirm that our theoretical results for linearized GNNs align with the training behavior of nonlinear GNNs. Our results provide the first theoretical support for the success of GNNs with skip connections in terms of optimization, and suggest that deep GNNs with skip connections would be promising in practice.

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arXiv2021

How Neural Networks Extrapolate: From Feedforward to Graph Neural Networks

We study how neural networks trained by gradient descent extrapolate, i.e., what they learn outside the support of the training distribution. Previous works report mixed empirical results when extrapolating with neural networks: while feedforward neural networks, a.k.a. multilayer perceptrons (MLPs), do not extrapolate well in certain simple tasks, Graph Neural Networks (GNNs) -- structured networks with MLP modules -- have shown some success in more complex tasks. Working towards a theoretical explanation, we identify conditions under which MLPs and GNNs extrapolate well. First, we quantify the observation that ReLU MLPs quickly converge to linear functions along any direction from the origin, which implies that ReLU MLPs do not extrapolate most nonlinear functions. But, they can provably learn a linear target function when the training distribution is sufficiently "diverse". Second, in connection to analyzing the successes and limitations of GNNs, these results suggest a hypothesis for which we provide theoretical and empirical evidence: the success of GNNs in extrapolating algorithmic tasks to new data (e.g., larger graphs or edge weights) relies on encoding task-specific non-linearities in the architecture or features. Our theoretical analysis builds on a connection of over-parameterized networks to the neural tangent kernel. Empirically, our theory holds across different training settings.

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arXiv2021

Contrastive Learning with Hard Negative Samples

How can you sample good negative examples for contrastive learning? We argue that, as with metric learning, contrastive learning of representations benefits from hard negative samples (i.e., points that are difficult to distinguish from an anchor point). The key challenge toward using hard negatives is that contrastive methods must remain unsupervised, making it infeasible to adopt existing negative sampling strategies that use true similarity information. In response, we develop a new family of unsupervised sampling methods for selecting hard negative samples where the user can control the hardness. A limiting case of this sampling results in a representation that tightly clusters each class, and pushes different classes as far apart as possible. The proposed method improves downstream performance across multiple modalities, requires only few additional lines of code to implement, and introduces no computational overhead.

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arXiv2020

Adaptive Sampling for Stochastic Risk-Averse Learning

In high-stakes machine learning applications, it is crucial to not only perform well on average, but also when restricted to difficult examples. To address this, we consider the problem of training models in a risk-averse manner. We propose an adaptive sampling algorithm for stochastically optimizing the Conditional Value-at-Risk (CVaR) of a loss distribution, which measures its performance on the $α$ fraction of most difficult examples. We use a distributionally robust formulation of the CVaR to phrase the problem as a zero-sum game between two players, and solve it efficiently using regret minimization. Our approach relies on sampling from structured Determinantal Point Processes (DPPs), which enables scaling it to large data sets. Finally, we empirically demonstrate its effectiveness on large-scale convex and non-convex learning tasks.

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arXiv2020

Debiased Contrastive Learning

A prominent technique for self-supervised representation learning has been to contrast semantically similar and dissimilar pairs of samples. Without access to labels, dissimilar (negative) points are typically taken to be randomly sampled datapoints, implicitly accepting that these points may, in reality, actually have the same label. Perhaps unsurprisingly, we observe that sampling negative examples from truly different labels improves performance, in a synthetic setting where labels are available. Motivated by this observation, we develop a debiased contrastive objective that corrects for the sampling of same-label datapoints, even without knowledge of the true labels. Empirically, the proposed objective consistently outperforms the state-of-the-art for representation learning in vision, language, and reinforcement learning benchmarks. Theoretically, we establish generalization bounds for the downstream classification task.

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arXiv2020

Testing Determinantal Point Processes

Determinantal point processes (DPPs) are popular probabilistic models of diversity. In this paper, we investigate DPPs from a new perspective: property testing of distributions. Given sample access to an unknown distribution $q$ over the subsets of a ground set, we aim to distinguish whether $q$ is a DPP distribution, or $ε$-far from all DPP distributions in $\ell_1$-distance. In this work, we propose the first algorithm for testing DPPs. Furthermore, we establish a matching lower bound on the sample complexity of DPP testing. This lower bound also extends to showing a new hardness result for the problem of testing the more general class of log-submodular distributions.

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arXiv2020

Estimating Generalization under Distribution Shifts via Domain-Invariant Representations

When machine learning models are deployed on a test distribution different from the training distribution, they can perform poorly, but overestimate their performance. In this work, we aim to better estimate a model's performance under distribution shift, without supervision. To do so, we use a set of domain-invariant predictors as a proxy for the unknown, true target labels. Since the error of the resulting risk estimate depends on the target risk of the proxy model, we study generalization of domain-invariant representations and show that the complexity of the latent representation has a significant influence on the target risk. Empirically, our approach (1) enables self-tuning of domain adaptation models, and (2) accurately estimates the target error of given models under distribution shift. Other applications include model selection, deciding early stopping and error detection.

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arXiv2020

Complexity of Finding Stationary Points of Nonsmooth Nonconvex Functions

We provide the first non-asymptotic analysis for finding stationary points of nonsmooth, nonconvex functions. In particular, we study the class of Hadamard semi-differentiable functions, perhaps the largest class of nonsmooth functions for which the chain rule of calculus holds. This class contains examples such as ReLU neural networks and others with non-differentiable activation functions. We first show that finding an $ε$-stationary point with first-order methods is impossible in finite time. We then introduce the notion of $(δ, ε)$-stationarity, which allows for an $ε$-approximate gradient to be the convex combination of generalized gradients evaluated at points within distance $δ$ to the solution. We propose a series of randomized first-order methods and analyze their complexity of finding a $(δ, ε)$-stationary point. Furthermore, we provide a lower bound and show that our stochastic algorithm has min-max optimal dependence on $δ$. Empirically, our methods perform well for training ReLU neural networks.

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