Balanced Data, Imbalanced Spectra: Unveiling Class Disparities with Spectral Imbalance

Classification models are expected to perform equally well for different classes, yet in practice, there are often large gaps in their performance. This issue of class bias is widely studied in cases of datasets with sample imbalance, but is relatively overlooked in balanced datasets. In this work, we introduce the concept of spectral imbalance in features as a potential source for class disparities and study the connections between spectral imbalance and class bias in both theory and practice. To build the connection between spectral imbalance and class gap, we develop a theoretical framework for studying class disparities and derive exact expressions for the per-class error in a high-dimensional mixture model setting. We then study this phenomenon in 11 different state-of-the-art pretrained encoders and show how our proposed framework can be used to compare the quality of encoders, as well as evaluate and combine data augmentation strategies to mitigate the issue. Our work sheds light on the class-dependent effects of learning, and provides new insights into how state-of-the-art pretrained features may have unknown biases that can be diagnosed through their spectra.

Half-Hop: A graph upsampling approach for slowing down message passing

Message passing neural networks have shown a lot of success on graph-structured data. However, there are many instances where message passing can lead to over-smoothing or fail when neighboring nodes belong to different classes. In this work, we introduce a simple yet general framework for improving learning in message passing neural networks. Our approach essentially upsamples edges in the original graph by adding "slow nodes" at each edge that can mediate communication between a source and a target node. Our method only modifies the input graph, making it plug-and-play and easy to use with existing models. To understand the benefits of slowing down message passing, we provide theoretical and empirical analyses. We report results on several supervised and self-supervised benchmarks, and show improvements across the board, notably in heterophilic conditions where adjacent nodes are more likely to have different labels. Finally, we show how our approach can be used to generate augmentations for self-supervised learning, where slow nodes are randomly introduced into different edges in the graph to generate multi-scale views with variable path lengths.

The good, the bad and the ugly sides of data augmentation: An implicit spectral regularization perspective

Data augmentation (DA) is a powerful workhorse for bolstering performance in modern machine learning. Specific augmentations like translations and scaling in computer vision are traditionally believed to improve generalization by generating new (artificial) data from the same distribution. However, this traditional viewpoint does not explain the success of prevalent augmentations in modern machine learning (e.g. randomized masking, cutout, mixup), that greatly alter the training data distribution. In this work, we develop a new theoretical framework to characterize the impact of a general class of DA on underparameterized and overparameterized linear model generalization. Our framework reveals that DA induces implicit spectral regularization through a combination of two distinct effects: a) manipulating the relative proportion of eigenvalues of the data covariance matrix in a training-data-dependent manner, and b) uniformly boosting the entire spectrum of the data covariance matrix through ridge regression. These effects, when applied to popular augmentations, give rise to a wide variety of phenomena, including discrepancies in generalization between over-parameterized and under-parameterized regimes and differences between regression and classification tasks. Our framework highlights the nuanced and sometimes surprising impacts of DA on generalization, and serves as a testbed for novel augmentation design.

Provable Acceleration of Heavy Ball beyond Quadratics for a Class of Polyak-Łojasiewicz Functions when the Non-Convexity is Averaged-Out

Heavy Ball (HB) nowadays is one of the most popular momentum methods in non-convex optimization. It has been widely observed that incorporating the Heavy Ball dynamic in gradient-based methods accelerates the training process of modern machine learning models. However, the progress on establishing its theoretical foundation of acceleration is apparently far behind its empirical success. Existing provable acceleration results are of the quadratic or close-to-quadratic functions, as the current techniques of showing HB's acceleration are limited to the case when the Hessian is fixed. In this work, we develop some new techniques that help show acceleration beyond quadratics, which is achieved by analyzing how the change of the Hessian at two consecutive time points affects the convergence speed. Based on our technical results, a class of Polyak-\L{}ojasiewicz (PL) optimization problems for which provable acceleration can be achieved via HB is identified. Moreover, our analysis demonstrates a benefit of adaptively setting the momentum parameter.

Drop, Swap, and Generate: A Self-Supervised Approach for Generating Neural Activity

Meaningful and simplified representations of neural activity can yield insights into how and what information is being processed within a neural circuit. However, without labels, finding representations that reveal the link between the brain and behavior can be challenging. Here, we introduce a novel unsupervised approach for learning disentangled representations of neural activity called Swap-VAE. Our approach combines a generative modeling framework with an instance-specific alignment loss that tries to maximize the representational similarity between transformed views of the input (brain state). These transformed (or augmented) views are created by dropping out neurons and jittering samples in time, which intuitively should lead the network to a representation that maintains both temporal consistency and invariance to the specific neurons used to represent the neural state. Through evaluations on both synthetic data and neural recordings from hundreds of neurons in different primate brains, we show that it is possible to build representations that disentangle neural datasets along relevant latent dimensions linked to behavior.

Escaping Saddle Points Faster with Stochastic Momentum

Stochastic gradient descent (SGD) with stochastic momentum is popular in nonconvex stochastic optimization and particularly for the training of deep neural networks. In standard SGD, parameters are updated by improving along the path of the gradient at the current iterate on a batch of examples, where the addition of a ``momentum'' term biases the update in the direction of the previous change in parameters. In non-stochastic convex optimization one can show that a momentum adjustment provably reduces convergence time in many settings, yet such results have been elusive in the stochastic and non-convex settings. At the same time, a widely-observed empirical phenomenon is that in training deep networks stochastic momentum appears to significantly improve convergence time, variants of it have flourished in the development of other popular update methods, e.g. ADAM [KB15], AMSGrad [RKK18], etc. Yet theoretical justification for the use of stochastic momentum has remained a significant open question. In this paper we propose an answer: stochastic momentum improves deep network training because it modifies SGD to escape saddle points faster and, consequently, to more quickly find a second order stationary point. Our theoretical results also shed light on the related question of how to choose the ideal momentum parameter--our analysis suggests that $\beta \in [0,1)$ should be large (close to 1), which comports with empirical findings. We also provide experimental findings that further validate these conclusions.

Mine Your Own vieW: Self-Supervised Learning Through Across-Sample Prediction

State-of-the-art methods for self-supervised learning (SSL) build representations by maximizing the similarity between different augmented "views" of a sample. Because these approaches try to match views of the same sample, they can be too myopic and fail to produce meaningful results when augmentations are not sufficiently rich. This motivates the use of the dataset itself to find similar, yet distinct, samples to serve as views for one another. In this paper, we introduce Mine Your Own vieW (MYOW), a new approach for building across-sample prediction into SSL. The idea behind our approach is to actively mine views, finding samples that are close in the representation space of the network, and then predict, from one sample's latent representation, the representation of a nearby sample. In addition to showing the promise of MYOW on standard datasets used in computer vision, we highlight the power of this idea in a novel application in neuroscience where rich augmentations are not already established. When applied to neural datasets, MYOW outperforms other self-supervised approaches in all examples (in some cases by more than 10%), and surpasses the supervised baseline for most datasets. By learning to predict the latent representation of similar samples, we show that it is possible to learn good representations in new domains where augmentations are still limited.

Making transport more robust and interpretable by moving data through a small number of anchor points

Optimal transport (OT) is a widely used technique for distribution alignment, with applications throughout the machine learning, graphics, and vision communities. Without any additional structural assumptions on trans-port, however, OT can be fragile to outliers or noise, especially in high dimensions. Here, we introduce a new form of structured OT that simultaneously learns low-dimensional structure in data while leveraging this structure to solve the alignment task. Compared with OT, the resulting transport plan has better structural interpretability, highlighting the connections between individual data points and local geometry, and is more robust to noise and sampling. We apply the method to synthetic as well as real datasets, where we show that our method can facilitate alignment in noisy settings and can be used to both correct and interpret domain shift.

Bayesian optimization for modular black-box systems with switching costs

Most existing black-box optimization methods assume that all variables in the system being optimized have equal cost and can change freely at each iteration. However, in many real world systems, inputs are passed through a sequence of different operations or modules, making variables in earlier stages of processing more costly to update. Such structure imposes a cost on switching variables in early parts of a data processing pipeline. In this work, we propose a new algorithm for switch cost-aware optimization called Lazy Modular Bayesian Optimization (LaMBO). This method efficiently identifies the global optimum while minimizing cost through a passive change of variables in early modules. The method is theoretical grounded and achieves vanishing regret when augmented with switching cost. We apply LaMBO to multiple synthetic functions and a three-stage image segmentation pipeline used in a neuroscience application, where we obtain promising improvements over prevailing cost-aware Bayesian optimization algorithms. Our results demonstrate that LaMBO is an effective strategy for black-box optimization that is capable of minimizing switching costs in modular systems.