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 Deep Learning


Fast Second Order Stochastic Backpropagation for Variational Inference

Neural Information Processing Systems

We propose a second-order (Hessian or Hessian-free) based optimization method for variational inference inspired by Gaussian backpropagation, and argue that quasi-Newton optimization can be developed as well. This is accomplished by generalizing the gradient computation in stochastic backpropagation via a reparametrization trick with lower complexity. As an illustrative example, we apply this approach to the problems of Bayesian logistic regression and variational auto-encoder (V AE). Additionally, we compute bounds on the estimator variance of intractable expectations for the family of Lipschitz continuous function. Our method is practical, scalable and model free. We demonstrate our method on several real-world datasets and provide comparisons with other stochastic gradient methods to show substantial enhancement in convergence rates.






Convolutional Networks on Graphs for Learning Molecular Fingerprints

Neural Information Processing Systems

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.





Neural Path Features and Neural Path Kernel: Understanding the role of gates in deep learning Chandrashekar Lakshminarayanan and Amit Vikram Singh

Neural Information Processing Systems

A deep neural network (DNN) with ReLU activations has many gates, and the on/off status of each gate changes across input examples as well as network weights. For a given input example, only a subset of gates are active, i.e., on, and the sub-network of weights connected to these active gates is responsible for producing