We propose a deep generative Markov State Model (DeepGenMSM) learning framework for inference of metastable dynamical systems and prediction of trajectories. After unsupervised training on time series data, the model contains (i) a probabilistic encoder that maps from high-dimensional configuration space to a small-sized vector indicating the membership to metastable (long-lived) states, (ii) a Markov chain that governs the transitions between metastable states and facilitates analysis of the long-time dynamics, and (iii) a generative part that samples the conditional distribution of configurations in the next time step. The model can be operated in a recursive fashion to generate trajectories to predict the system evolution from a defined starting state and propose new configurations. The DeepGenMSM is demonstrated to provide accurate estimates of the long-time kinetics and generate valid distributions for molecular dynamics (MD) benchmark systems. Remarkably, we show that DeepGenMSMs are able to make long time-steps in molecular configuration space and generate physically realistic structures in regions that were not seen in training data.

Variational inference is increasingly being addressed with stochastic optimization. In this setting, the gradient's variance plays a crucial role in the optimization procedure, since high variance gradients lead to poor convergence. A popular approach used to reduce gradient's variance involves the use of control variates. Despite the good results obtained, control variates developed for variational inference are typically looked at in isolation. In this paper we clarify the large number of control variates that are available by giving a systematic view of how they are derived. We also present a Bayesian risk minimization framework in which the quality of a procedure for combining control variates is quantified by its effect on optimization convergence rates, which leads to a very simple combination rule. Results show that combining a large number of control variates this way significantly improves the convergence of inference over using the typical gradient estimators or a reduced number of control variates.

Online learning to rank is a sequential decision-making problem where in each round the learning agent chooses a list of items and receives feedback in the form of clicks from the user. Many sample-efficient algorithms have been proposed for this problem that assume a specific click model connecting rankings and user behavior. We propose a generalized click model that encompasses many existing models, including the position-based and cascade models. Our generalization motivates a novel online learning algorithm based on topological sort, which we call TopRank. TopRank is (a) more natural than existing algorithms, (b) has stronger regret guarantees than existing algorithms with comparable generality, (c) has a more insightful proof that leaves the door open to many generalizations, (d) outperforms existing algorithms empirically.

We consider the off-policy estimation problem of estimating the expected reward of a target policy using samples collected by a different behavior policy. Importance sampling (IS) has been a key technique to derive (nearly) unbiased estimators, but is known to suffer from an excessively high variance in long-horizon problems. In the extreme case of in infinite-horizon problems, the variance of an IS-based estimator may even be unbounded. In this paper, we propose a new off-policy estimation method that applies IS directly on the stationary state-visitation distributions to avoid the exploding variance issue faced by existing estimators.Our key contribution is a novel approach to estimating the density ratio of two stationary distributions, with trajectories sampled from only the behavior distribution. We develop a mini-max loss function for the estimation problem, and derive a closed-form solution for the case of RKHS. We support our method with both theoretical and empirical analyses.

Neural models operating over structured spaces such as knowledge graphs require a continuous embedding of the discrete elements of this space (such as entities) as well as the relationships between them. Relational embeddings with high expressivity, however, have high model complexity, making them computationally difficult to train. We propose a new family of embeddings for knowledge graphs that interpolate between a method with high model complexity and one, namely Holographic embeddings (HolE), with low dimensionality and high training efficiency. This interpolation, termed HolEx, is achieved by concatenating several linearly perturbed copies of original HolE. We formally characterize the number of perturbed copies needed to provably recover the full entity-entity or entity-relation interaction matrix, leveraging ideas from Haar wavelets and compressed sensing.

Deep image translation methods have recently shown excellent results, outputting high-quality images covering multiple modes of the data distribution. There has also been increased interest in disentangling the internal representations learned by deep methods to further improve their performance and achieve a finer control. In this paper, we bridge these two objectives and introduce the concept of cross-domain disentanglement. We aim to separate the internal representation into three parts. The shared part contains information for both domains.

We introduce DeepProbLog, a probabilistic logic programming language that incorporates deep learning by means of neural predicates. We show how existing inference and learning techniques can be adapted for the new language. Our experiments demonstrate that DeepProbLog supports (i) both symbolic and subsymbolic representations and inference, (ii) program induction, (iii) probabilistic (logic) programming, and (iv) (deep) learning from examples. To the best of our knowledge, this work is the first to propose a framework where general-purpose neural networks and expressive probabilistic-logical modeling and reasoning are integrated in a way that exploits the full expressiveness and strengths of both worlds and can be trained end-to-end based on examples.

Active learning is the task of using labelled data to select additional points to label, with the goal of fitting the most accurate model with a fixed budget of labelled points. In binary classification active learning is known to produce faster rates than passive learning for a broad range of settings. However in regression restrictive structure and tailored methods were previously needed to obtain theoretically superior performance. In this paper we propose an intuitive tree based active learning algorithm for non-parametric regression with provable improvement over random sampling. When implemented with Mondrian Trees our algorithm is tuning parameter free, consistent and minimax optimal for Lipschitz functions.

While the use of bottom-up local operators in convolutional neural networks (CNNs) matches well some of the statistics of natural images, it may also prevent such models from capturing contextual long-range feature interactions. In this work, we propose a simple, lightweight approach for better context exploitation in CNNs. We do so by introducing a pair of operators: gather, which efficiently aggregates feature responses from a large spatial extent, and excite, which redistributes the pooled information to local features. The operators are cheap, both in terms of number of added parameters and computational complexity, and can be integrated directly in existing architectures to improve their performance. Experiments on several datasets show that gather-excite can bring benefits comparable to increasing the depth of a CNN at a fraction of the cost. For example, we find ResNet-50 with gather-excite operators is able to outperform its 101-layer counterpart on ImageNet with no additional learnable parameters. We also propose a parametric gather-excite operator pair which yields further performance gains, relate it to the recently-introduced Squeeze-and-Excitation Networks, and analyse the effects of these changes to the CNN feature activation statistics.

The determinantal point process (DPP) is an elegant probabilistic model of repulsion with applications in various machine learning tasks including summarization and search. However, the maximum a posteriori (MAP) inference for DPP which plays an important role in many applications is NP-hard, and even the popular greedy algorithm can still be too computationally expensive to be used in large-scale real-time scenarios. To overcome the computational challenge, in this paper, we propose a novel algorithm to greatly accelerate the greedy MAP inference for DPP. In addition, our algorithm also adapts to scenarios where the repulsion is only required among nearby few items in the result sequence. We apply the proposed algorithm to generate relevant and diverse recommendations. Experimental results show that our proposed algorithm is significantly faster than state-of-the-art competitors, and provides a better relevance-diversity trade-off on several public datasets, which is also confirmed in an online A/B test.