A Bayesian encourages dropout

Dropout is one of the key techniques to prevent the learning from overfitting. It is explained that dropout works as a kind of modified L2 regularization. Here, we shed light on the dropout from Bayesian standpoint. Bayesian interpretation enables us to optimize the dropout rate, which is beneficial for learning of weight parameters and prediction after learning. The experiment result also encourages the optimization of the dropout

Virtual Adversarial Training: A Regularization Method for Supervised and Semi-Supervised Learning

We propose a new regularization method based on virtual adversarial loss: a new measure of local smoothness of the conditional label distribution given input. Virtual adversarial loss is defined as the robustness of the conditional label distribution around each input data point against local perturbation. Unlike adversarial training, our method defines the adversarial direction without label information and is hence applicable to semi-supervised learning. Because the directions in which we smooth the model are only "virtually" adversarial, we call our method virtual adversarial training (VAT). The computational cost of VAT is relatively low. For neural networks, the approximated gradient of virtual adversarial loss can be computed with no more than two pairs of forward- and back-propagations. In our experiments, we applied VAT to supervised and semi-supervised learning tasks on multiple benchmark datasets. With a simple enhancement of the algorithm based on the entropy minimization principle, our VAT achieves state-of-the-art performance for semi-supervised learning tasks on SVHN and CIFAR-10.Comment: To be appeared in IEEE Transactions on Pattern Analysis and Machine Intelligenc

Bayesian Masking: Sparse Bayesian Estimation with Weaker Shrinkage Bias

A common strategy for sparse linear regression is to introduce regularization, which eliminates irrelevant features by letting the corresponding weights be zeros. However, regularization often shrinks the estimator for relevant features, which leads to incorrect feature selection. Motivated by the above-mentioned issue, we propose Bayesian masking (BM), a sparse estimation method which imposes no regularization on the weights. The key concept of BM is to introduce binary latent variables that randomly mask features. Estimating the masking rates determines the relevance of the features automatically. We derive a variational Bayesian inference algorithm that maximizes the lower bound of the factorized information criterion (FIC), which is a recently developed asymptotic criterion for evaluating the marginal log-likelihood. In addition, we propose reparametrization to accelerate the convergence of the derived algorithm. Finally, we show that BM outperforms Lasso and automatic relevance determination (ARD) in terms of the sparsity-shrinkage trade-off

Rebuilding Factorized Information Criterion: Asymptotically Accurate Marginal Likelihood

Factorized information criterion (FIC) is a recently developed approximation technique for the marginal log-likelihood, which provides an automatic model selection framework for a few latent variable models (LVMs) with tractable inference algorithms. This paper reconsiders FIC and fills theoretical gaps of previous FIC studies. First, we reveal the core idea of FIC that allows generalization for a broader class of LVMs, including continuous LVMs, in contrast to previous FICs, which are applicable only to binary LVMs. Second, we investigate the model selection mechanism of the generalized FIC. Our analysis provides a formal justification of FIC as a model selection criterion for LVMs and also a systematic procedure for pruning redundant latent variables that have been removed heuristically in previous studies. Third, we provide an interpretation of FIC as a variational free energy and uncover a few previously-unknown their relationships. A demonstrative study on Bayesian principal component analysis is provided and numerical experiments support our theoretical results

Semi-supervised learning of hierarchical representations of molecules using neural message passing

With the rapid increase of compound databases available in medicinal and material science, there is a growing need for learning representations of molecules in a semi-supervised manner. In this paper, we propose an unsupervised hierarchical feature extraction algorithm for molecules (or more generally, graph-structured objects with fixed number of types of nodes and edges), which is applicable to both unsupervised and semi-supervised tasks. Our method extends recently proposed Paragraph Vector algorithm and incorporates neural message passing to obtain hierarchical representations of subgraphs. We applied our method to an unsupervised task and demonstrated that it outperforms existing proposed methods in several benchmark datasets. We also experimentally showed that semi-supervised tasks enhanced predictive performance compared with supervised ones with labeled molecules only.Comment: 8 pages, 2 figures. Appeared as a poster presentation in workshop on Machine Learning for Molecules and Materials in NIPS 201

Graph Warp Module: an Auxiliary Module for Boosting the Power of Graph Neural Networks in Molecular Graph Analysis

Graph Neural Network (GNN) is a popular architecture for the analysis of chemical molecules, and it has numerous applications in material and medicinal science. Current lines of GNNs developed for molecular analysis, however, do not fit well on the training set, and their performance does not scale well with the complexity of the network. In this paper, we propose an auxiliary module to be attached to a GNN that can boost the representation power of the model without hindering with the original GNN architecture. Our auxiliary module can be attached to a wide variety of GNNs, including those that are used commonly in biochemical applications. With our auxiliary architecture, the performances of many GNNs used in practice improve more consistently, achieving the state-of-the-art performance on popular molecular graph datasets.Comment: Augmented experiments, title slightly modifie

Neural Sequence Model Training via α\alpha-divergence Minimization

We propose a new neural sequence model training method in which the objective function is defined by $\alpha$-divergence. We demonstrate that the objective function generalizes the maximum-likelihood (ML)-based and reinforcement learning (RL)-based objective functions as special cases (i.e., ML corresponds to $\alpha \to 0$ and RL to $\alpha \to1$). We also show that the gradient of the objective function can be considered a mixture of ML- and RL-based objective gradients. The experimental results of a machine translation task show that minimizing the objective function with $\alpha > 0$ outperforms $\alpha \to 0$, which corresponds to ML-based methods.Comment: 2017 ICML Workshop on Learning to Generate Natural Language (LGNL 2017

Robustness to Adversarial Perturbations in Learning from Incomplete Data

What is the role of unlabeled data in an inference problem, when the presumed underlying distribution is adversarially perturbed? To provide a concrete answer to this question, this paper unifies two major learning frameworks: Semi-Supervised Learning (SSL) and Distributionally Robust Learning (DRL). We develop a generalization theory for our framework based on a number of novel complexity measures, such as an adversarial extension of Rademacher complexity and its semi-supervised analogue. Moreover, our analysis is able to quantify the role of unlabeled data in the generalization under a more general condition compared to the existing theoretical works in SSL. Based on our framework, we also present a hybrid of DRL and EM algorithms that has a guaranteed convergence rate. When implemented with deep neural networks, our method shows a comparable performance to those of the state-of-the-art on a number of real-world benchmark datasets.Comment: 41 pages, 9 figure

Neural Multi-scale Image Compression

This study presents a new lossy image compression method that utilizes the multi-scale features of natural images. Our model consists of two networks: multi-scale lossy autoencoder and parallel multi-scale lossless coder. The multi-scale lossy autoencoder extracts the multi-scale image features to quantized variables and the parallel multi-scale lossless coder enables rapid and accurate lossless coding of the quantized variables via encoding/decoding the variables in parallel. Our proposed model achieves comparable performance to the state-of-the-art model on Kodak and RAISE-1k dataset images, and it encodes a PNG image of size $768 \times 512$ in 70 ms with a single GPU and a single CPU process and decodes it into a high-fidelity image in approximately 200 ms.Comment: 15 pages, 15 figure

DQN-TAMER: Human-in-the-Loop Reinforcement Learning with Intractable Feedback

Exploration has been one of the greatest challenges in reinforcement learning (RL), which is a large obstacle in the application of RL to robotics. Even with state-of-the-art RL algorithms, building a well-learned agent often requires too many trials, mainly due to the difficulty of matching its actions with rewards in the distant future. A remedy for this is to train an agent with real-time feedback from a human observer who immediately gives rewards for some actions. This study tackles a series of challenges for introducing such a human-in-the-loop RL scheme. The first contribution of this work is our experiments with a precisely modeled human observer: binary, delay, stochasticity, unsustainability, and natural reaction. We also propose an RL method called DQN-TAMER, which efficiently uses both human feedback and distant rewards. We find that DQN-TAMER agents outperform their baselines in Maze and Taxi simulated environments. Furthermore, we demonstrate a real-world human-in-the-loop RL application where a camera automatically recognizes a user's facial expressions as feedback to the agent while the agent explores a maze