We integrate information-theoretic concepts into the design and analysis of optimistic algorithms and Thompson sampling. By making a connection between information-theoretic quantities and confidence bounds, we obtain results that relate the per-period performance of the agent with its information gain about the environment, thus explicitly characterizing the exploration-exploitation tradeoff. The resulting cumulative regret bound depends on the agent's uncertainty over the environment and quantifies the value of prior information. We show applicability of this approach to several environments, including linear bandits, tabular MDPs, and factored MDPs. These examples demonstrate the potential of a general information-theoretic approach for the design and analysis of reinforcement learning algorithms.

Bayesian neural networks (BNN) are the probabilistic model that combines the strengths of both neural network (NN) and stochastic processes. As a result, BNN can combat overfitting and perform well in applications where data is limited. Earthquake rupture study is such a problem where data is insufficient, and scientists have to rely on many trial and error numerical or physical models. Lack of resources and computational expenses, often, it becomes hard to determine the reasons behind the earthquake rupture. In this work, a BNN has been used (1) to combat the small data problem and (2) to find out the parameter combinations responsible for earthquake rupture and (3) to estimate the uncertainty associated with earthquake rupture. Two thousand rupture simulations are used to train and test the model. A simple 2D rupture geometry is considered where the fault has a Gaussian geometric heterogeneity at the center, and eight parameters vary in each simulation. The test F1-score of BNN (0.8334), which is 2.34% higher than plain NN score. Results show that the parameters of rupture propagation have higher uncertainty than the rupture arrest. Normal stresses play a vital role in determining rupture propagation and are also the highest source of uncertainty, followed by the dynamic friction coefficient. Shear stress has a moderate role, whereas the geometric features such as the width and height of the fault are least significant and uncertain.

We present new algorithms for computing and approximating bisimulation metrics in Markov Decision Processes (MDPs). Bisimulation metrics are an elegant formalism that capture behavioral equivalence between states and provide strong theoretical guarantees on differences in optimal behaviour. Unfortunately, their computation is expensive and requires a tabular representation of the states, which has thus far rendered them impractical for large problems. In this paper we present a new version of the metric that is tied to a behavior policy in an MDP, along with an analysis of its theoretical properties. We then present two new algorithms for approximating bisimulation metrics in large, deterministic MDPs. The first does so via sampling and is guaranteed to converge to the true metric. The second is a differentiable loss which allows us to learn an approximation even for continuous state MDPs, which prior to this work had not been possible.

--Discovering human mobility patterns with geo-location data collected from smartphone users has been a hot research topic in recent years. In this paper, we attempt to discover daily mobile patterns based on GPS data. We view this problem from a probabilistic perspective in order to explore more information from the original GPS data compared to other conventional methods. A non-parameter Bayesian modeling method, Infinite Gaussian Mixture Model, is used to estimate the probability density for the daily mobility. Then, we use Kullback-Leibler divergence as the metrics to measure the similarity of different probability distributions. And combining Infinite Gaussian Mixture Model and Kullback-Leibler divergence, we derived an automatic clustering algorithm to discover mobility patterns for each individual user without setting the number of clusters in advance. In the experiments, the effectiveness of our method is validated on the real user data collected from different users. The results show that the IGMM-based algorithm outperforms the GMM-based algorithm. We also test our methods on the dataset with different lengths to discover the minimum data length for discovering mobility patterns. I NTRODUCTION S MARTPHONEdevices are equipped with multiple sensors that can record user behavior on the handsets. With the help of a large-scale smartphone usage data, researchers are able to study human behavior in the real world.

Artificial Intelligence (AI) has become an integral part of modern-day security solutions for its capability of learning very complex functions and handling "Big Data". However, the lack of explainability and interpretability of successful AI models is a key stumbling block when trust in a model's prediction is critical. This leads to human intervention, which in turn results in a delayed response or decision. While there have been major advancements in the speed and performance of AI-based intrusion detection systems, the response is still at human speed when it comes to explaining and interpreting a specific prediction or decision. In this work, we infuse popular domain knowledge (i.e., CIA principles) in our model for better explainability and validate the approach on a network intrusion detection test case. Our experimental results suggest that the infusion of domain knowledge provides better explainability as well as a faster decision or response. In addition, the infused domain knowledge generalizes the model to work well with unknown attacks, as well as open the path to adapt to a large stream of network traffic from numerous IoT devices.

The complex world around us is inherently multimodal and sequential (continuous). Information is scattered across different modalities and requires multiple continuous sensors to be captured. As machine learning leaps towards better generalization to real world, multimodal sequential learning becomes a fundamental research area. Arguably, modeling arbitrarily distributed spatio-temporal dynamics within and across modalities is the biggest challenge in this research area. In this paper, we present a new transformer model, called the Factorized Multimodal Transformer (FMT) for multimodal sequential learning. FMT inherently models the intramodal and intermodal (involving two or more modalities) dynamics within its multimodal input in a factorized manner. The proposed factorization allows for increasing the number of self-attentions to better model the multimodal phenomena at hand; without encountering difficulties during training (e.g. overfitting) even on relatively low-resource setups. All the attention mechanisms within FMT have a full time-domain receptive field which allows them to asynchronously capture long-range multimodal dynamics. In our experiments we focus on datasets that contain the three commonly studied modalities of language, vision and acoustic. We perform a wide range of experiments, spanning across 3 well-studied datasets and 21 distinct labels. FMT shows superior performance over previously proposed models, setting new state of the art in the studied datasets.

Frank Noé Department of Mathematics and Computer Science, Freie Universität Berlin, Arnimallee 6, 14195 Berlin, Germany Gianni De Fabritiis Computational Science Laboratory, Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), Doctor Aiguader 88, 08003 Barcelona, Spain, and Institucio Catalana de Recerca i Estudis Avanats (ICREA), Passeig Lluis Companys 23, Barcelona 08010, Spain Cecilia Clementi Center for Theoretical Biological Physics, and Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005, United StatesAbstract Many aspects of the study of protein folding and dynamics have been affected by the recent advances in machine learning. Methods for the prediction of protein structures from their sequences are now heavily based on machine learning tools. The way simulations are performed to explore the energy landscape of protein systems is also changing as force-fields are started to be designed by means of machine learning methods. These methods are also used to extract the essential information from large simulation datasets and to enhance the sampling of rare events such as folding/unfolding transitions. While significant challenges still need to be tackled, we expect these methods to play an important role on the study of protein folding and dynamics in the near future. We discuss here the recent advances on all these fronts and the questions that need to be addressed for machine learning approaches to become mainstream in protein simulation.Introduction During the last couple of decades advances in artificial intelligence and machine learning have revolutionized many application areas such as image recognition and language translation. The key of this success has been the design of algorithms that can extract complex patterns and highly nontrivial relationships from large amount of data and abstract this information in the evaluation of new data.

Bayesian neural networks (BNNs) introduce uncertainty estimation to deep networks by performing Bayesian inference on network weights. However, such models bring the challenges of inference, and further BNNs with weight uncertainty rarely achieve superior performance to standard models. In this paper, we investigate a new line of Bayesian deep learning by performing Bayesian reasoning on the structure of deep neural networks. Drawing inspiration from the neural architecture search, we define the network structure as gating weights on the redundant operations between computational nodes, and apply stochastic variational inference techniques to learn the structure distributions of networks. Empirically, the proposed method substantially surpasses the advanced deep neural networks across a range of classification and segmentation tasks. More importantly, our approach also preserves benefits of Bayesian principles, producing improved uncertainty estimation than the strong baselines including MC dropout and variational BNNs algorithms (e.g. noisy EK-FAC).

Gibbs sampling is a Markov chain Monte Carlo method that is often used for learning and inference on graphical models. Minibatching, in which a small random subset of the graph is used at each iteration, can help make Gibbs sampling scale to large graphical models by reducing its computational cost. In this paper, we propose a new auxiliary-variable minibatched Gibbs sampling method, {\it Poisson-minibatching Gibbs}, which both produces unbiased samples and has a theoretical guarantee on its convergence rate. In comparison to previous minibatched Gibbs algorithms, Poisson-minibatching Gibbs supports fast sampling from continuous state spaces and avoids the need for a Metropolis-Hastings correction on discrete state spaces. We demonstrate the effectiveness of our method on multiple applications and in comparison with both plain Gibbs and previous minibatched methods.

Markov chain Monte Carlo (MCMC) algorithm, a generic sampling method, is ubiquitous in modern statistics, especially in Bayesian fields. MCMC algorithms require only the evaluation of the target pointwise, up to a multiple constant, in order to sample from it. In Bayesian analysis, the object of main interest is the posterior, which is not in closed form in general, and MCMC has become a standard tool in this domain. However, MCMC is difficult to scale and its applications are limited when the observation size is very large, for it needs to sweep over the entire observations set in order to evaluate the likelihood function at each iteration. Recently, many methods have been proposed to better scale MCMC algorithms for big data sets and these can be roughly classified into two groups Bardenet et al. (2017): divide-and-conquer methods and subsampling-based methods. For divide-and-conquer methods, one splits the whole data set into subsets, runs MCMC over each subset to generate samples of parameters and combine these to produce an approximation of the true posterior. Depending on how MCMC is handled over the subsets, these methods can be further classified into two sub-categories.