Agents trained in simulation may make errors in the real world due to mismatches between training and execution environments. These mistakes can be dangerous and difficult to discover because the agent cannot predict them a priori. We propose using oracle feedback to learn a predictive model of these blind spots to reduce costly errors in real-world applications. We focus on blind spots in reinforcement learning (RL) that occur due to incomplete state representation: The agent does not have the appropriate features to represent the true state of the world and thus cannot distinguish among numerous states. We formalize the problem of discovering blind spots in RL as a noisy supervised learning problem with class imbalance. We learn models to predict blind spots in unseen regions of the state space by combining techniques for label aggregation, calibration, and supervised learning. The models take into consideration noise emerging from different forms of oracle feedback, including demonstrations and corrections. We evaluate our approach on two domains and show that it achieves higher predictive performance than baseline methods, and that the learned model can be used to selectively query an oracle at execution time to prevent errors. We also empirically analyze the biases of various feedback types and how they influence the discovery of blind spots.

We study the problem of off-policy evaluation (OPE) in reinforcement learning (RL), where the goal is to estimate the performance of a policy from the data generated by another policy(ies). In particular, we focus on the doubly robust (DR) estimators that consist of an importance sampling (IS) component and a performance model, and utilize the low (or zero) bias of IS and low variance of the model at the same time. Although the accuracy of the model has a huge impact on the overall performance of DR, most of the work on using the DR estimators in OPE has been focused on improving the IS part, and not much on how to learn the model. In this paper, we propose alternative DR estimators, called more robust doubly robust (MRDR), that learn the model parameter by minimizing the variance of the DR estimator. We first present a formulation for learning the DR model in RL. We then derive formulas for the variance of the DR estimator in both contextual bandits and RL, such that their gradients w.r.t. the model parameters can be estimated from the samples, and propose methods to efficiently minimize the variance. We prove that the MRDR estimators are strongly consistent and asymptotically optimal. Finally, we evaluate MRDR in bandits and RL benchmark problems, and compare its performance with the existing methods.

We present a scalable approach to performing approximate fully Bayesian inference in generic state space models. The proposed method is an alternative to particle MCMC that provides full Bayesian inference of both the dynamic latent states and the static parameters of the model. We build up on recent advances in computational statistics that combine variational methods with sequential Monte Carlo sampling and we demonstrate the advantages of performing full Bayesian inference over the static parameters rather than just performing variational EM approximations. We illustrate how our approach enables scalable inference in multivariate stochastic volatility models and self-exciting point process models that allow for flexible dynamics in the latent intensity function.

Approximate Bayesian Computation (ABC) provides methods for Bayesian inference in simulation-based stochastic models which do not permit tractable likelihoods. We present a new ABC method which uses probabilistic neural emulator networks to learn synthetic likelihoods on simulated data - both'local' emulators which approximate the likelihood for specific observed data, as well as'global' ones which are applicable to a range of data. Simulations are chosen adaptively using an acquisition function which takes into account uncertainty about either the posterior distribution of interest, or the parameters of the emulator. Our approach does not rely on user-defined rejection thresholds or distance functions. We illustrate inference with emulator networks on synthetic examples and on a biophysical neuron model, and show that emulators allow accurate and efficient inference even on high-dimensional problems which are challenging for conventional ABC approaches.

In recommender systems, cold-start issues are situations where no previous events, e.g. ratings, are known for certain users or items. In this paper, we focus on the item cold-start problem. Both content information (e.g. item attributes) and initial user ratings are valuable for seizing users' preferences on a new item. However, previous methods for the item cold-start problem either 1) incorporate content information into collaborative filtering to perform hybrid recommendation, or 2) actively select users to rate the new item without considering content information and then do collaborative filtering. In this paper, we propose a novel recommendation scheme for the item cold-start problem by leverage both active learning and items' attribute information. Specifically, we design useful user selection criteria based on items' attributes and users' rating history, and combine the criteria in an optimization framework for selecting users. By exploiting the feedback ratings, users' previous ratings and items' attributes, we then generate accurate rating predictions for the other unselected users. Experimental results on two real-world datasets show the superiority of our proposed method over traditional methods.

The Web and its Semantic extension (i.e. Linked Open Data) contain open global-scale knowledge and make it available to potentially intelligent machines that want to benefit from it. Nevertheless, most of Linked Open Data lack ontological distinctions and have sparse axiomatisation. For example, distinctions such as whether an entity is inherently a class or an individual, or whether it is a physical object or not, are hardly expressed in the data, although they have been largely studied and formalised by foundational ontologies (e.g. DOLCE, SUMO). These distinctions belong to common sense too, which is relevant for many artificial intelligence tasks such as natural language understanding, scene recognition, and the like. There is a gap between foundational ontologies, that often formalise or are inspired by pre-existing philosophical theories and are developed with a top-down approach, and Linked Open Data that mostly derive from existing databases or crowd-based effort (e.g. DBpedia, Wikidata). We investigate whether machines can learn foundational distinctions over Linked Open Data entities, and if they match common sense. We want to answer questions such as "does the DBpedia entity for dog refer to a class or to an instance?". We report on a set of experiments based on machine learning and crowdsourcing that show promising results.

Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using "arrow-pushing" diagrams which show this movement as a sequence of arrows. We propose an electron path prediction model (ELECTRO) to learn these sequences directly from raw reaction data. Instead of predicting product molecules directly from reactant molecules in one shot, learning a model of electron movement has the benefits of (a) being easy for chemists to interpret, (b) incorporating constraints of chemistry, such as balanced atom counts before and after the reaction, and (c) naturally encoding the sparsity of chemical reactions, which usually involve changes in only a small number of atoms in the reactants. We design a method to extract approximate reaction paths from any dataset of atom-mapped reaction SMILES strings. Our model achieves state-of-the-art results on a subset of the UPSTO reaction dataset. Furthermore, we show that our model recovers a basic knowledge of chemistry without being explicitly trained to do so.

Latent variable models learn a stochastic embedding from a low-dimensional latent space onto a submanifold of the Euclidean input space, on which the data is assumed to lie. Frequently, however, the data objects are known to satisfy constraints or invariances, which are not enforced by traditional latent variable models. As a result, significant probability mass is assigned to points that violate the known constraints. To remedy this, we propose the wrapped Gaussian process latent variable model (WGPLVM). The model allows non-linear, probabilistic inference of a lower-dimensional submanifold where data is assumed to reside, while respecting known constraints or invariances encoded in a Riemannian manifold. We evaluate our model against the Euclidean GPLVM on several datasets and tasks, including encoding, visualization and uncertainty quantification.

Hyperbolic spaces have recently gained momentum in the context of machine learning due to their high capacity and tree-likeliness properties. However, the representational power of hyperbolic geometry is not yet on par with Euclidean geometry, mostly because of the absence of corresponding hyperbolic neural network layers. This makes it hard to use hyperbolic embeddings in downstream tasks. Here, we bridge this gap in a principled manner by combining the formalism of M\"obius gyrovector spaces with the Riemannian geometry of the Poincar\'e model of hyperbolic spaces. As a result, we derive hyperbolic versions of important deep learning tools: multinomial logistic regression, feed-forward and recurrent neural networks such as gated recurrent units. This allows to embed sequential data and perform classification in the hyperbolic space. Empirically, we show that, even if hyperbolic optimization tools are limited, hyperbolic sentence embeddings either outperform or are on par with their Euclidean variants on textual entailment and noisy-prefix recognition tasks.

Ensemble weather predictions require statistical post-processing of systematic errors to obtain reliable and accurate probabilistic forecasts. Traditionally, this is accomplished with distributional regression models in which the parameters of a predictive distribution are estimated from a training period. We propose a flexible alternative based on neural networks that can incorporate nonlinear relationships between arbitrary predictor variables and forecast distribution parameters that are automatically learned in a data-driven way rather than requiring pre-specified link functions. In a case study of 2-meter temperature forecasts at surface stations in Germany, the neural network approach significantly outperforms benchmark post-processing methods while being computationally more affordable. Key components to this improvement are the use of auxiliary predictor variables and station-specific information with the help of embeddings. Furthermore, the trained neural network can be used to gain insight into the importance of meteorological variables thereby challenging the notion of neural networks as uninterpretable black boxes. Our approach can easily be extended to other statistical post-processing and forecasting problems. We anticipate that recent advances in deep learning combined with the ever-increasing amounts of model and observation data will transform the post-processing of numerical weather forecasts in the coming decade.