Learning Sparse Neural Networks through $L_0$ Regularization

We propose a practical method for $L_0$ norm regularization for neural networks: pruning the network during training by encouraging weights to become exactly zero. Such regularization is interesting since (1) it can greatly speed up training and inference, and (2) it can improve generalization. AIC and BIC, well-known model selection criteria, are special cases of $L_0$ regularization. However, since the $L_0$ norm of weights is non-differentiable, we cannot incorporate it directly as a regularization term in the objective function. We propose a solution through the inclusion of a collection of non-negative stochastic gates, which collectively determine which weights to set to zero. We show that, somewhat surprisingly, for certain distributions over the gates, the expected $L_0$ norm of the resulting gated weights is differentiable with respect to the distribution parameters. We further propose the \emph{hard concrete} distribution for the gates, which is obtained by "stretching" a binary concrete distribution and then transforming its samples with a hard-sigmoid. The parameters of the distribution over the gates can then be jointly optimized with the original network parameters. As a result our method allows for straightforward and efficient learning of model structures with stochastic gradient descent and allows for conditional computation in a principled way. We perform various experiments to demonstrate the effectiveness of the resulting approach and regularizer.

Attention Solves Your TSP, Approximately

The development of efficient (heuristic) algorithms for practical combinatorial optimization problems is costly, so we want to automatically learn them instead. We show the feasibility of this approach on the important Travelling Salesman Problem (TSP). We learn a heuristic algorithm that uses a Neural Network policy to construct a tour. As an alternative to the Pointer Network, our model is based entirely on (graph) attention layers and is invariant to the input order of the nodes. We train the model efficiently using REINFORCE with a simple and robust baseline based on a deterministic (greedy) rollout of the best policy so far. We significantly improve over results from previous works that consider learned heuristics for the TSP, reducing the optimality gap for a single tour construction from 1.51% to 0.32% for instances with 20 nodes, from 4.59% to 1.71% for 50 nodes and from 6.89% to 4.43% for 100 nodes. Additionally, we improve over a recent Reinforcement Learning framework for two variants of the Vehicle Routing Problem (VRP).

Rotation Equivariant CNNs for Digital Pathology

We propose a new model for digital pathology segmentation, based on the observation that histopathology images are inherently symmetric under rotation and reflection. Utilizing recent findings on rotation equivariant CNNs, the proposed model leverages these symmetries in a principled manner. We present a visual analysis showing improved stability on predictions, and demonstrate that exploiting rotation equivariance significantly improves tumor detection performance on a challenging lymph node metastases dataset. We further present a novel derived dataset to enable principled comparison of machine learning models, in combination with an initial benchmark. Through this dataset, the task of histopathology diagnosis becomes accessible as a challenging benchmark for fundamental machine learning research.

Neural Relational Inference for Interacting Systems

Interacting systems are prevalent in nature, from dynamical systems in physics to complex societal dynamics. The interplay of components can give rise to complex behavior, which can often be explained using a simple model of the system's constituent parts. In this work, we introduce the neural relational inference (NRI) model: an unsupervised model that learns to infer interactions while simultaneously learning the dynamics purely from observational data. Our model takes the form of a variational auto-encoder, in which the latent code represents the underlying interaction graph and the reconstruction is based on graph neural networks. In experiments on simulated physical systems, we show that our NRI model can accurately recover ground-truth interactions in an unsupervised manner. We further demonstrate that we can find an interpretable structure and predict complex dynamics in real motion capture and sports tracking data.

BOCK : Bayesian Optimization with Cylindrical Kernels

A major challenge in Bayesian Optimization is the boundary issue (Swersky, 2017) where an algorithm spends too many evaluations near the boundary of its search space. In this paper, we propose BOCK, Bayesian Optimization with Cylindrical Kernels, whose basic idea is to transform the ball geometry of the search space using a cylindrical transformation. Because of the transformed geometry, the Gaussian Process-based surrogate model spends less budget searching near the boundary, while concentrating its efforts relatively more near the center of the search region, where we expect the solution to be located. We evaluate BOCK extensively, showing that it is not only more accurate and efficient, but it also scales successfully to problems with a dimensionality as high as 500. We show that the better accuracy and scalability of BOCK even allows optimizing modestly sized neural network layers, as well as neural network hyperparameters.

Primal-Dual Wasserstein GAN

We introduce Primal-Dual Wasserstein GAN, a new learning algorithm for building latent variable models of the data distribution based on the primal and the dual formulations of the optimal transport (OT) problem. We utilize the primal formulation to learn a flexible inference mechanism and to create an optimal approximate coupling between the data distribution and the generative model. In order to learn the generative model, we use the dual formulation and train the decoder adversarially through a critic network that is regularized by the approximate coupling obtained from the primal. Unlike previous methods that violate various properties of the optimal critic, we regularize the norm and the direction of the gradients of the critic function. Our model shares many of the desirable properties of auto-encoding models in terms of mode coverage and latent structure, while avoiding their undesirable averaging properties, e.g. their inability to capture sharp visual features when modeling real images. We compare our algorithm with several other generative modeling techniques that utilize Wasserstein distances on Frechet Inception Distance (FID) and Inception Scores (IS).

Extraction of Airways using Graph Neural Networks

We present extraction of tree structures, such as airways, from image data as a graph refinement task. To this end, we propose a graph auto-encoder model that uses an encoder based on graph neural networks (GNNs) to learn embeddings from input node features and a decoder to predict connections between nodes. Performance of the GNN model is compared with mean-field networks in their ability to extract airways from 3D chest CT scans.

Graphical Generative Adversarial Networks

We propose Graphical Generative Adversarial Networks (Graphical-GAN) to model structured data. Graphical-GAN conjoins the power of Bayesian networks on compactly representing the dependency structures among random variables and that of generative adversarial networks on learning expressive dependency functions. We introduce a structured recognition model to infer the posterior distribution of latent variables given observations. We propose two alternative divergence minimization approaches to learn the generative model and recognition model jointly. The first one treats all variables as a whole, while the second one utilizes the structural information by checking the individual local factors defined by the generative model and works better in practice. Finally, we present two important instances of Graphical-GAN, i.e. Gaussian Mixture GAN (GMGAN) and State Space GAN (SSGAN), which can successfully learn the discrete and temporal structures on visual datasets, respectively.

Mean Field Network based Graph Refinement with application to Airway Tree Extraction

We present tree extraction in 3D images as a graph refinement task, of obtaining a subgraph from an over-complete input graph. To this end, we formulate an approximate Bayesian inference framework on undirected graphs using mean field approximation (MFA). Mean field networks are used for inference based on the interpretation that iterations of MFA can be seen as feed-forward operations in a neural network. This allows us to learn the model parameters from training data using back-propagation algorithm. We demonstrate usefulness of the model to extract airway trees from 3D chest CT data. We first obtain probability images using a voxel classifier that distinguishes airways from background and use Bayesian smoothing to model individual airway branches. This yields us joint Gaussian density estimates of position, orientation and scale as node features of the input graph. Performance of the method is compared with two methods: the first uses probability images from a trained voxel classifier with region growing, which is similar to one of the best performing methods at EXACT'09 airway challenge, and the second method is based on Bayesian smoothing on these probability images. Using centerline distance as error measure the presented method shows significant improvement compared to these two methods.

Sylvester Normalizing Flows for Variational Inference

Variational inference relies on flexible approximate posterior distributions. Normalizing flows provide a general recipe to construct flexible variational posteriors. We introduce Sylvester normalizing flows, which can be seen as a generalization of planar flows. Sylvester normalizing flows remove the well-known single-unit bottleneck from planar flows, making a single transformation much more flexible. We compare the performance of Sylvester normalizing flows against planar flows and inverse autoregressive flows and demonstrate that they compare favorably on several datasets.