arXiv subjects

David Duvenaud

Publications and source records attributed to David Duvenaud.

At least 55 records · Page 3Linked to original sources

arXiv2020

A Study of Gradient Variance in Deep Learning

The impact of gradient noise on training deep models is widely acknowledged but not well understood. In this context, we study the distribution of gradients during training. We introduce a method, Gradient Clustering, to minimize the variance of average mini-batch gradient with stratified sampling. We prove that the variance of average mini-batch gradient is minimized if the elements are sampled from a weighted clustering in the gradient space. We measure the gradient variance on common deep learning benchmarks and observe that, contrary to common assumptions, gradient variance increases during training, and smaller learning rates coincide with higher variance. In addition, we introduce normalized gradient variance as a statistic that better correlates with the speed of convergence compared to gradient variance.

cs.LG↗

arXiv2019

Neural Networks with Cheap Differential Operators

Gradients of neural networks can be computed efficiently for any architecture, but some applications require differential operators with higher time complexity. We describe a family of restricted neural network architectures that allow efficient computation of a family of differential operators involving dimension-wise derivatives, used in cases such as computing the divergence. Our proposed architecture has a Jacobian matrix composed of diagonal and hollow (non-diagonal) components. We can then modify the backward computation graph to extract dimension-wise derivatives efficiently with automatic differentiation. We demonstrate these cheap differential operators for solving root-finding subproblems in implicit ODE solvers, exact density evaluation for continuous normalizing flows, and evaluating the Fokker--Planck equation for training stochastic differential equation models.

cs.LG↗

arXiv2019

Optimizing Millions of Hyperparameters by Implicit Differentiation

We propose an algorithm for inexpensive gradient-based hyperparameter optimization that combines the implicit function theorem (IFT) with efficient inverse Hessian approximations. We present results about the relationship between the IFT and differentiating through optimization, motivating our algorithm. We use the proposed approach to train modern network architectures with millions of weights and millions of hyper-parameters. For example, we learn a data-augmentation network - where every weight is a hyperparameter tuned for validation performance - outputting augmented training examples. Jointly tuning weights and hyperparameters with our approach is only a few times more costly in memory and compute than standard training.

cs.LG↗

arXiv2019

Latent ODEs for Irregularly-Sampled Time Series

Time series with non-uniform intervals occur in many applications, and are difficult to model using standard recurrent neural networks (RNNs). We generalize RNNs to have continuous-time hidden dynamics defined by ordinary differential equations (ODEs), a model we call ODE-RNNs. Furthermore, we use ODE-RNNs to replace the recognition network of the recently-proposed Latent ODE model. Both ODE-RNNs and Latent ODEs can naturally handle arbitrary time gaps between observations, and can explicitly model the probability of observation times using Poisson processes. We show experimentally that these ODE-based models outperform their RNN-based counterparts on irregularly-sampled data.

cs.LG↗

arXiv2019

Invertible Residual Networks

We show that standard ResNet architectures can be made invertible, allowing the same model to be used for classification, density estimation, and generation. Typically, enforcing invertibility requires partitioning dimensions or restricting network architectures. In contrast, our approach only requires adding a simple normalization step during training, already available in standard frameworks. Invertible ResNets define a generative model which can be trained by maximum likelihood on unlabeled data. To compute likelihoods, we introduce a tractable approximation to the Jacobian log-determinant of a residual block. Our empirical evaluation shows that invertible ResNets perform competitively with both state-of-the-art image classifiers and flow-based generative models, something that has not been previously achieved with a single architecture.

cs.LG↗

arXiv2019

Isolating Sources of Disentanglement in Variational Autoencoders

We decompose the evidence lower bound to show the existence of a term measuring the total correlation between latent variables. We use this to motivate our $β$-TCVAE (Total Correlation Variational Autoencoder), a refinement of the state-of-the-art $β$-VAE objective for learning disentangled representations, requiring no additional hyperparameters during training. We further propose a principled classifier-free measure of disentanglement called the mutual information gap (MIG). We perform extensive quantitative and qualitative experiments, in both restricted and non-restricted settings, and show a strong relation between total correlation and disentanglement, when the latent variables model is trained using our framework.

cs.LG↗

arXiv2019

Self-Tuning Networks: Bilevel Optimization of Hyperparameters using Structured Best-Response Functions

Hyperparameter optimization can be formulated as a bilevel optimization problem, where the optimal parameters on the training set depend on the hyperparameters. We aim to adapt regularization hyperparameters for neural networks by fitting compact approximations to the best-response function, which maps hyperparameters to optimal weights and biases. We show how to construct scalable best-response approximations for neural networks by modeling the best-response as a single network whose hidden units are gated conditionally on the regularizer. We justify this approximation by showing the exact best-response for a shallow linear network with L2-regularized Jacobian can be represented by a similar gating mechanism. We fit this model using a gradient-based hyperparameter optimization algorithm which alternates between approximating the best-response around the current hyperparameters and optimizing the hyperparameters using the approximate best-response function. Unlike other gradient-based approaches, we do not require differentiating the training loss with respect to the hyperparameters, allowing us to tune discrete hyperparameters, data augmentation hyperparameters, and dropout probabilities. Because the hyperparameters are adapted online, our approach discovers hyperparameter schedules that can outperform fixed hyperparameter values. Empirically, our approach outperforms competing hyperparameter optimization methods on large-scale deep learning problems. We call our networks, which update their own hyperparameters online during training, Self-Tuning Networks (STNs).

cs.LG↗

arXiv2019

Explaining Image Classifiers by Counterfactual Generation

When an image classifier makes a prediction, which parts of the image are relevant and why? We can rephrase this question to ask: which parts of the image, if they were not seen by the classifier, would most change its decision? Producing an answer requires marginalizing over images that could have been seen but weren't. We can sample plausible image in-fills by conditioning a generative model on the rest of the image. We then optimize to find the image regions that most change the classifier's decision after in-fill. Our approach contrasts with ad-hoc in-filling approaches, such as blurring or injecting noise, which generate inputs far from the data distribution, and ignore informative relationships between different parts of the image. Our method produces more compact and relevant saliency maps, with fewer artifacts compared to previous methods.

cs.CV↗

arXiv2018

FFJORD: Free-form Continuous Dynamics for Scalable Reversible Generative Models

A promising class of generative models maps points from a simple distribution to a complex distribution through an invertible neural network. Likelihood-based training of these models requires restricting their architectures to allow cheap computation of Jacobian determinants. Alternatively, the Jacobian trace can be used if the transformation is specified by an ordinary differential equation. In this paper, we use Hutchinson's trace estimator to give a scalable unbiased estimate of the log-density. The result is a continuous-time invertible generative model with unbiased density estimation and one-pass sampling, while allowing unrestricted neural network architectures. We demonstrate our approach on high-dimensional density estimation, image generation, and variational inference, achieving the state-of-the-art among exact likelihood methods with efficient sampling.

cs.LG↗

arXiv2018

Stochastic Combinatorial Ensembles for Defending Against Adversarial Examples

Many deep learning algorithms can be easily fooled with simple adversarial examples. To address the limitations of existing defenses, we devised a probabilistic framework that can generate an exponentially large ensemble of models from a single model with just a linear cost. This framework takes advantage of neural network depth and stochastically decides whether or not to insert noise removal operators such as VAEs between layers. We show empirically the important role that model gradients have when it comes to determining transferability of adversarial examples, and take advantage of this result to demonstrate that it is possible to train models with limited adversarial attack transferability. Additionally, we propose a detection method based on metric learning in order to detect adversarial examples that have no hope of being cleaned of maliciously engineered noise.

cs.LG↗

arXiv2018

Scalable Recommender Systems through Recursive Evidence Chains

Recommender systems can be formulated as a matrix completion problem, predicting ratings from user and item parameter vectors. Optimizing these parameters by subsampling data becomes difficult as the number of users and items grows. We develop a novel approach to generate all latent variables on demand from the ratings matrix itself and a fixed pool of parameters. We estimate missing ratings using chains of evidence that link them to a small set of prototypical users and items. Our model automatically addresses the cold-start and online learning problems by combining information across both users and items. We investigate the scaling behavior of this model, and demonstrate competitive results with respect to current matrix factorization techniques in terms of accuracy and convergence speed.

cs.IR↗

arXiv2018

Inference Suboptimality in Variational Autoencoders

Amortized inference allows latent-variable models trained via variational learning to scale to large datasets. The quality of approximate inference is determined by two factors: a) the capacity of the variational distribution to match the true posterior and b) the ability of the recognition network to produce good variational parameters for each datapoint. We examine approximate inference in variational autoencoders in terms of these factors. We find that divergence from the true posterior is often due to imperfect recognition networks, rather than the limited complexity of the approximating distribution. We show that this is due partly to the generator learning to accommodate the choice of approximation. Furthermore, we show that the parameters used to increase the expressiveness of the approximation play a role in generalizing inference rather than simply improving the complexity of the approximation.

cs.LG↗

arXiv2018

Stochastic Hyperparameter Optimization through Hypernetworks

Machine learning models are often tuned by nesting optimization of model weights inside the optimization of hyperparameters. We give a method to collapse this nested optimization into joint stochastic optimization of weights and hyperparameters. Our process trains a neural network to output approximately optimal weights as a function of hyperparameters. We show that our technique converges to locally optimal weights and hyperparameters for sufficiently large hypernetworks. We compare this method to standard hyperparameter optimization strategies and demonstrate its effectiveness for tuning thousands of hyperparameters.

cs.LG↗

arXiv2018

Noisy Natural Gradient as Variational Inference

Variational Bayesian neural nets combine the flexibility of deep learning with Bayesian uncertainty estimation. Unfortunately, there is a tradeoff between cheap but simple variational families (e.g.~fully factorized) or expensive and complicated inference procedures. We show that natural gradient ascent with adaptive weight noise implicitly fits a variational posterior to maximize the evidence lower bound (ELBO). This insight allows us to train full-covariance, fully factorized, or matrix-variate Gaussian variational posteriors using noisy versions of natural gradient, Adam, and K-FAC, respectively, making it possible to scale up to modern-size ConvNets. On standard regression benchmarks, our noisy K-FAC algorithm makes better predictions and matches Hamiltonian Monte Carlo's predictive variances better than existing methods. Its improved uncertainty estimates lead to more efficient exploration in active learning, and intrinsic motivation for reinforcement learning.

cs.LG↗

arXiv2018

Backpropagation through the Void: Optimizing control variates for black-box gradient estimation

Gradient-based optimization is the foundation of deep learning and reinforcement learning. Even when the mechanism being optimized is unknown or not differentiable, optimization using high-variance or biased gradient estimates is still often the best strategy. We introduce a general framework for learning low-variance, unbiased gradient estimators for black-box functions of random variables. Our method uses gradients of a neural network trained jointly with model parameters or policies, and is applicable in both discrete and continuous settings. We demonstrate this framework for training discrete latent-variable models. We also give an unbiased, action-conditional extension of the advantage actor-critic reinforcement learning algorithm.

cs.LG↗

arXiv2017

Generating and designing DNA with deep generative models

We propose generative neural network methods to generate DNA sequences and tune them to have desired properties. We present three approaches: creating synthetic DNA sequences using a generative adversarial network; a DNA-based variant of the activation maximization ("deep dream") design method; and a joint procedure which combines these two approaches together. We show that these tools capture important structures of the data and, when applied to designing probes for protein binding microarrays, allow us to generate new sequences whose properties are estimated to be superior to those found in the training data. We believe that these results open the door for applying deep generative models to advance genomics research.

cs.LG↗

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.

cs.LG↗

arXiv2017

Reinterpreting Importance-Weighted Autoencoders

The standard interpretation of importance-weighted autoencoders is that they maximize a tighter lower bound on the marginal likelihood than the standard evidence lower bound. We give an alternate interpretation of this procedure: that it optimizes the standard variational lower bound, but using a more complex distribution. We formally derive this result, present a tighter lower bound, and visualize the implicit importance-weighted distribution.

stat.ML↗