arXiv subjects

Ryan P. Adams

Publications and source records attributed to Ryan P. Adams.

At least 55 records · Page 3Linked to original sources

arXiv2019

Non-Vacuous Generalization Bounds at the ImageNet Scale: A PAC-Bayesian Compression Approach

Modern neural networks are highly overparameterized, with capacity to substantially overfit to training data. Nevertheless, these networks often generalize well in practice. It has also been observed that trained networks can often be "compressed" to much smaller representations. The purpose of this paper is to connect these two empirical observations. Our main technical result is a generalization bound for compressed networks based on the compressed size. Combined with off-the-shelf compression algorithms, the bound leads to state of the art generalization guarantees; in particular, we provide the first non-vacuous generalization guarantees for realistic architectures applied to the ImageNet classification problem. As additional evidence connecting compression and generalization, we show that compressibility of models that tend to overfit is limited: We establish an absolute limit on expected compressibility as a function of expected generalization error, where the expectations are over the random choice of training examples. The bounds are complemented by empirical results that show an increase in overfitting implies an increase in the number of bits required to describe a trained network.

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arXiv2018

PASS-GLM: polynomial approximate sufficient statistics for scalable Bayesian GLM inference

Generalized linear models (GLMs) -- such as logistic regression, Poisson regression, and robust regression -- provide interpretable models for diverse data types. Probabilistic approaches, particularly Bayesian ones, allow coherent estimates of uncertainty, incorporation of prior information, and sharing of power across experiments via hierarchical models. In practice, however, the approximate Bayesian methods necessary for inference have either failed to scale to large data sets or failed to provide theoretical guarantees on the quality of inference. We propose a new approach based on constructing polynomial approximate sufficient statistics for GLMs (PASS-GLM). We demonstrate that our method admits a simple algorithm as well as trivial streaming and distributed extensions that do not compound error across computations. We provide theoretical guarantees on the quality of point (MAP) estimates, the approximate posterior, and posterior mean and uncertainty estimates. We validate our approach empirically in the case of logistic regression using a quadratic approximation and show competitive performance with stochastic gradient descent, MCMC, and the Laplace approximation in terms of speed and multiple measures of accuracy -- including on an advertising data set with 40 million data points and 20,000 covariates.

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arXiv2018

Motivating the Rules of the Game for Adversarial Example Research

Advances in machine learning have led to broad deployment of systems with impressive performance on important problems. Nonetheless, these systems can be induced to make errors on data that are surprisingly similar to examples the learned system handles correctly. The existence of these errors raises a variety of questions about out-of-sample generalization and whether bad actors might use such examples to abuse deployed systems. As a result of these security concerns, there has been a flurry of recent papers proposing algorithms to defend against such malicious perturbations of correctly handled examples. It is unclear how such misclassifications represent a different kind of security problem than other errors, or even other attacker-produced examples that have no specific relationship to an uncorrupted input. In this paper, we argue that adversarial example defense papers have, to date, mostly considered abstract, toy games that do not relate to any specific security concern. Furthermore, defense papers have not yet precisely described all the abilities and limitations of attackers that would be relevant in practical security. Towards this end, we establish a taxonomy of motivations, constraints, and abilities for more plausible adversaries. Finally, we provide a series of recommendations outlining a path forward for future work to more clearly articulate the threat model and perform more meaningful evaluation.

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arXiv2018

Estimating the Spectral Density of Large Implicit Matrices

Many important problems are characterized by the eigenvalues of a large matrix. For example, the difficulty of many optimization problems, such as those arising from the fitting of large models in statistics and machine learning, can be investigated via the spectrum of the Hessian of the empirical loss function. Network data can be understood via the eigenstructure of a graph Laplacian matrix using spectral graph theory. Quantum simulations and other many-body problems are often characterized via the eigenvalues of the solution space, as are various dynamic systems. However, naive eigenvalue estimation is computationally expensive even when the matrix can be represented; in many of these situations the matrix is so large as to only be available implicitly via products with vectors. Even worse, one may only have noisy estimates of such matrix vector products. In this work, we combine several different techniques for randomized estimation and show that it is possible to construct unbiased estimators to answer a broad class of questions about the spectra of such implicit matrices, even in the presence of noise. We validate these methods on large-scale problems in which graph theory and random matrix theory provide ground truth.

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arXiv2017

Automatic chemical design using a data-driven continuous representation of molecules

We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through open-ended spaces of chemical compounds. A deep neural network was trained on hundreds of thousands of existing chemical structures to construct three coupled functions: an encoder, a decoder and a predictor. The encoder converts the discrete representation of a molecule into a real-valued continuous vector, and the decoder converts these continuous vectors back to discrete molecular representations. The predictor estimates chemical properties from the latent continuous vector representation of the molecule. Continuous representations allow us to automatically generate novel chemical structures by performing simple operations in the latent space, such as decoding random vectors, perturbing known chemical structures, or interpolating between molecules. Continuous representations also allow the use of powerful gradient-based optimization to efficiently guide the search for optimized functional compounds. We demonstrate our method in the domain of drug-like molecules and also in the set of molecules with fewer that nine heavy atoms.

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arXiv2017

Composing graphical models with neural networks for structured representations and fast inference

We propose a general modeling and inference framework that composes probabilistic graphical models with deep learning methods and combines their respective strengths. Our model family augments graphical structure in latent variables with neural network observation models. For inference, we extend variational autoencoders to use graphical model approximating distributions with recognition networks that output conjugate potentials. All components of these models are learned simultaneously with a single objective, giving a scalable algorithm that leverages stochastic variational inference, natural gradients, graphical model message passing, and the reparameterization trick. We illustrate this framework with several example models and an application to mouse behavioral phenotyping.

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arXiv2017

Reducing Reparameterization Gradient Variance

Optimization with noisy gradients has become ubiquitous in statistics and machine learning. Reparameterization gradients, or gradient estimates computed via the "reparameterization trick," represent a class of noisy gradients often used in Monte Carlo variational inference (MCVI). However, when these gradient estimators are too noisy, the optimization procedure can be slow or fail to converge. One way to reduce noise is to use more samples for the gradient estimate, but this can be computationally expensive. Instead, we view the noisy gradient as a random variable, and form an inexpensive approximation of the generating procedure for the gradient sample. This approximation has high correlation with the noisy gradient by construction, making it a useful control variate for variance reduction. We demonstrate our approach on non-conjugate multi-level hierarchical models and a Bayesian neural net where we observed gradient variance reductions of multiple orders of magnitude (20-2,000x).

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arXiv2017

Multimodal Prediction and Personalization of Photo Edits with Deep Generative Models

Professional-grade software applications are powerful but complicated$-$expert users can achieve impressive results, but novices often struggle to complete even basic tasks. Photo editing is a prime example: after loading a photo, the user is confronted with an array of cryptic sliders like "clarity", "temp", and "highlights". An automatically generated suggestion could help, but there is no single "correct" edit for a given image$-$different experts may make very different aesthetic decisions when faced with the same image, and a single expert may make different choices depending on the intended use of the image (or on a whim). We therefore want a system that can propose multiple diverse, high-quality edits while also learning from and adapting to a user's aesthetic preferences. In this work, we develop a statistical model that meets these objectives. Our model builds on recent advances in neural network generative modeling and scalable inference, and uses hierarchical structure to learn editing patterns across many diverse users. Empirically, we find that our model outperforms other approaches on this challenging multimodal prediction task.

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arXiv2017

Variational Boosting: Iteratively Refining Posterior Approximations

We propose a black-box variational inference method to approximate intractable distributions with an increasingly rich approximating class. Our method, termed variational boosting, iteratively refines an existing variational approximation by solving a sequence of optimization problems, allowing the practitioner to trade computation time for accuracy. We show how to expand the variational approximating class by incorporating additional covariance structure and by introducing new components to form a mixture. We apply variational boosting to synthetic and real statistical models, and show that resulting posterior inferences compare favorably to existing posterior approximation algorithms in both accuracy and efficiency.

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arXiv2016

Bayesian latent structure discovery from multi-neuron recordings

Neural circuits contain heterogeneous groups of neurons that differ in type, location, connectivity, and basic response properties. However, traditional methods for dimensionality reduction and clustering are ill-suited to recovering the structure underlying the organization of neural circuits. In particular, they do not take advantage of the rich temporal dependencies in multi-neuron recordings and fail to account for the noise in neural spike trains. Here we describe new tools for inferring latent structure from simultaneously recorded spike train data using a hierarchical extension of a multi-neuron point process model commonly known as the generalized linear model (GLM). Our approach combines the GLM with flexible graph-theoretic priors governing the relationship between latent features and neural connectivity patterns. Fully Bayesian inference via Pólya-gamma augmentation of the resulting model allows us to classify neurons and infer latent dimensions of circuit organization from correlated spike trains. We demonstrate the effectiveness of our method with applications to synthetic data and multi-neuron recordings in primate retina, revealing latent patterns of neural types and locations from spike trains alone.

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arXiv2016

Recurrent switching linear dynamical systems

Many natural systems, such as neurons firing in the brain or basketball teams traversing a court, give rise to time series data with complex, nonlinear dynamics. We can gain insight into these systems by decomposing the data into segments that are each explained by simpler dynamic units. Building on switching linear dynamical systems (SLDS), we present a new model class that not only discovers these dynamical units, but also explains how their switching behavior depends on observations or continuous latent states. These "recurrent" switching linear dynamical systems provide further insight by discovering the conditions under which each unit is deployed, something that traditional SLDS models fail to do. We leverage recent algorithmic advances in approximate inference to make Bayesian inference in these models easy, fast, and scalable.

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arXiv2016

A General Framework for Constrained Bayesian Optimization using Information-based Search

We present an information-theoretic framework for solving global black-box optimization problems that also have black-box constraints. Of particular interest to us is to efficiently solve problems with decoupled constraints, in which subsets of the objective and constraint functions may be evaluated independently. For example, when the objective is evaluated on a CPU and the constraints are evaluated independently on a GPU. These problems require an acquisition function that can be separated into the contributions of the individual function evaluations. We develop one such acquisition function and call it Predictive Entropy Search with Constraints (PESC). PESC is an approximation to the expected information gain criterion and it compares favorably to alternative approaches based on improvement in several synthetic and real-world problems. In addition to this, we consider problems with a mix of functions that are fast and slow to evaluate. These problems require balancing the amount of time spent in the meta-computation of PESC and in the actual evaluation of the target objective. We take a bounded rationality approach and develop partial update for PESC which trades off accuracy against speed. We then propose a method for adaptively switching between the partial and full updates for PESC. This allows us to interpolate between versions of PESC that are efficient in terms of function evaluations and those that are efficient in terms of wall-clock time. Overall, we demonstrate that PESC is an effective algorithm that provides a promising direction towards a unified solution for constrained Bayesian optimization.

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arXiv2016

Avoiding pathologies in very deep networks

Choosing appropriate architectures and regularization strategies for deep networks is crucial to good predictive performance. To shed light on this problem, we analyze the analogous problem of constructing useful priors on compositions of functions. Specifically, we study the deep Gaussian process, a type of infinitely-wide, deep neural network. We show that in standard architectures, the representational capacity of the network tends to capture fewer degrees of freedom as the number of layers increases, retaining only a single degree of freedom in the limit. We propose an alternate network architecture which does not suffer from this pathology. We also examine deep covariance functions, obtained by composing infinitely many feature transforms. Lastly, we characterize the class of models obtained by performing dropout on Gaussian processes.

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arXiv2016

Clustering with a Reject Option: Interactive Clustering as Bayesian Prior Elicitation

A good clustering can help a data analyst to explore and understand a data set, but what constitutes a good clustering may depend on domain-specific and application-specific criteria. These criteria can be difficult to formalize, even when it is easy for an analyst to know a good clustering when they see one. We present a new approach to interactive clustering for data exploration called TINDER, based on a particularly simple feedback mechanism, in which an analyst can reject a given clustering and request a new one, which is chosen to be different from the previous clustering while fitting the data well. We formalize this interaction in a Bayesian framework as a method for prior elicitation, in which each different clustering is produced by a prior distribution that is modified to discourage previously rejected clusterings. We show that TINDER successfully produces a diverse set of clusterings, each of equivalent quality, that are much more diverse than would be obtained by randomized restarts.

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arXiv2016

Patterns of Scalable Bayesian Inference

Datasets are growing not just in size but in complexity, creating a demand for rich models and quantification of uncertainty. Bayesian methods are an excellent fit for this demand, but scaling Bayesian inference is a challenge. In response to this challenge, there has been considerable recent work based on varying assumptions about model structure, underlying computational resources, and the importance of asymptotic correctness. As a result, there is a zoo of ideas with few clear overarching principles. In this paper, we seek to identify unifying principles, patterns, and intuitions for scaling Bayesian inference. We review existing work on utilizing modern computing resources with both MCMC and variational approximation techniques. From this taxonomy of ideas, we characterize the general principles that have proven successful for designing scalable inference procedures and comment on the path forward.

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arXiv2016

Predictive Entropy Search for Multi-objective Bayesian Optimization

We present PESMO, a Bayesian method for identifying the Pareto set of multi-objective optimization problems, when the functions are expensive to evaluate. The central idea of PESMO is to choose evaluation points so as to maximally reduce the entropy of the posterior distribution over the Pareto set. Critically, the PESMO multi-objective acquisition function can be decomposed as a sum of objective-specific acquisition functions, which enables the algorithm to be used in \emph{decoupled} scenarios in which the objectives can be evaluated separately and perhaps with different costs. This decoupling capability also makes it possible to identify difficult objectives that require more evaluations. PESMO also offers gains in efficiency, as its cost scales linearly with the number of objectives, in comparison to the exponential cost of other methods. We compare PESMO with other related methods for multi-objective Bayesian optimization on synthetic and real-world problems. The results show that PESMO produces better recommendations with a smaller number of evaluations of the objectives, and that a decoupled evaluation can lead to improvements in performance, particularly when the number of objectives is large.

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arXiv2015

Sandwiching the marginal likelihood using bidirectional Monte Carlo

Computing the marginal likelihood (ML) of a model requires marginalizing out all of the parameters and latent variables, a difficult high-dimensional summation or integration problem. To make matters worse, it is often hard to measure the accuracy of one's ML estimates. We present bidirectional Monte Carlo, a technique for obtaining accurate log-ML estimates on data simulated from a model. This method obtains stochastic lower bounds on the log-ML using annealed importance sampling or sequential Monte Carlo, and obtains stochastic upper bounds by running these same algorithms in reverse starting from an exact posterior sample. The true value can be sandwiched between these two stochastic bounds with high probability. Using the ground truth log-ML estimates obtained from our method, we quantitatively evaluate a wide variety of existing ML estimators on several latent variable models: clustering, a low rank approximation, and a binary attributes model. These experiments yield insights into how to accurately estimate marginal likelihoods.

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arXiv2015

Convolutional Networks on Graphs for Learning Molecular Fingerprints

We introduce a convolutional neural network that operates directly on graphs. These networks allow end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary size and shape. The architecture we present generalizes standard molecular feature extraction methods based on circular fingerprints. We show that these data-driven features are more interpretable, and have better predictive performance on a variety of tasks.

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