In a report published in Nature Communications, Hongliang Xin, associate professor of chemical engineering at Virginia Tech, and his team of researchers developed a Bayesian learning model of chemisorption, or Bayeschem for short, aiming to use artificial intelligence to unlock the nature of chemical bonding at catalyst surfaces. "It all comes down to how catalysts bind with molecules," said Xin. "The interaction has to be strong enough to break some chemical bonds at reasonably low temperatures, but not too strong that catalysts would be poisoned by reaction intermediates. This rule is known as the Sabatier principle in catalysis." Understanding how catalysts interact with different intermediates and determining how to control their bond strengths so that they are within that "goldilocks zone" is the key to designing efficient catalytic processes, Xin said. The research provides a tool for that purpose. Bayeschem works using Bayesian learning, a specific machine learning algorithm for inferring models from data.

The digital factory provides undoubtedly a great potential for future production systems in terms of efficiency and effectivity. A key aspect on the way to realize the digital copy of a real factory is the understanding of complex indoor environments on the basis of 3D data. In order to generate an accurate factory model including the major components, i.e. building parts, product assets and process details, the 3D data collected during digitalization can be processed with advanced methods of deep learning. In this work, we propose a fully Bayesian and an approximate Bayesian neural network for point cloud segmentation. This allows us to analyze how different ways of estimating uncertainty in these networks improve segmentation results on raw 3D point clouds. We achieve superior model performance for both, the Bayesian and the approximate Bayesian model compared to the frequentist one. This performance difference becomes even more striking when incorporating the networks' uncertainty in their predictions. For evaluation we use the scientific data set S3DIS as well as a data set, which was collected by the authors at a German automotive production plant. The methods proposed in this work lead to more accurate segmentation results and the incorporation of uncertainty information makes this approach especially applicable to safety critical applications.

Skew-Gaussian processes (SkewGPs) extend the multivariate Unified Skew-Normal distributions over finite dimensional vectors to distribution over functions. SkewGPs are more general and flexible than Gaussian processes, as SkewGPs may also represent asymmetric distributions. In a recent contribution we showed that SkewGP and probit likelihood are conjugate, which allows us to compute the exact posterior for non-parametric binary classification and preference learning. In this paper, we generalize previous results and we prove that SkewGP is conjugate with both the normal and affine probit likelihood, and more in general, with their product. This allows us to (i) handle classification, preference, numeric and ordinal regression, and mixed problems in a unified framework; (ii) derive closed-form expression for the corresponding posterior distributions. We show empirically that the proposed framework based on SkewGP provides better performance than Gaussian processes in active learning and Bayesian (constrained) optimization.

This year celebrates the 50th anniversary of the paper by Rudolf E. Kálmán that conferred upon the world, the remarkable idea of a Kalman Filter. In statistics and control theory, Kalman filtering, also known as linear quadratic estimation (LQE), is an algorithm that uses a series of measurements observed over time, containing statistical noise and other inaccuracies, producing estimates of unknown variables that tend to be more accurate than those based on a single measurement alone. This is achieved by estimating a joint probability distribution over the variables for each timeframe. The Kalman filter is ideally applied to understand the behaviour of systems that change or evolve over time. It is useful in situations where we might have uncertain information (i.e.

A unifying mathematical formulation is needed to move from one-off digital twins built through custom implementations to robust digital twin implementations at scale. This work proposes a probabilistic graphical model as a formal mathematical representation of a digital twin and its associated physical asset. We create an abstraction of the asset-twin system as a set of coupled dynamical systems, evolving over time through their respective state-spaces and interacting via observed data and control inputs. The formal definition of this coupled system as a probabilistic graphical model enables us to draw upon well-established theory and methods from Bayesian statistics, dynamical systems, and control theory. The declarative and general nature of the proposed digital twin model make it rigorous yet flexible, enabling its application at scale in a diverse range of application areas. We demonstrate how the model is instantiated as a Bayesian network to create a structural digital twin of an unmanned aerial vehicle. The graphical model foundation ensures that the digital twin creation and updating process is principled, repeatable, and able to scale to the calibration of an entire fleet of digital twins.

Obtaining large annotated datasets is critical for training successful machine learning models and it is often a bottleneck in practice. Weak supervision offers a promising alternative for producing labeled datasets without ground truth annotations by generating probabilistic labels using multiple noisy heuristics. This process can scale to large datasets and has demonstrated state of the art performance in diverse domains such as healthcare and e-commerce. One practical issue with learning from user-generated heuristics is that their creation requires creativity, foresight, and domain expertise from those who handcraft them, a process which can be tedious and subjective. We develop the first framework for interactive weak supervision in which a method proposes heuristics and learns from user feedback given on each proposed heuristic. Our experiments demonstrate that only a small number of feedback iterations are needed to train models that achieve highly competitive test set performance without access to ground truth training labels. We conduct user studies, which show that users are able to effectively provide feedback on heuristics and that test set results track the performance of simulated oracles. The performance of supervised machine learning (ML) hinges on the availability of labeled data in sufficient quantity and quality. However, labeled data for applications of ML can be scarce, and the common process of obtaining labels by having annotators inspect individual samples is often expensive and time consuming. Additionally, this cost is frequently exacerbated by factors such as privacy concerns, required expert knowledge, and shifting problem definitions. Weak supervision provides a promising alternative, reducing the need for humans to hand label large datasets to train ML models (Riedel et al., 2010; Hoffmann et al., 2011; Ratner et al., 2016; Dehghani et al., 2018). A recent approach called data programming (Ratner et al., 2016) combines multiple weak supervision sources by using an unsupervised label model to estimate the latent true class label, an idea that has close connections to modeling workers in crowd-sourcing (Dawid & Skene, 1979; Karger et al., 2011; Dalvi et al., 2013; Zhang et al., 2014).

Decision making under uncertainty is critical to real-world, autonomous systems. Model Predictive Control (MPC) methods have demonstrated favorable performance in practice, but remain limited when dealing with complex probability distributions. In this paper, we propose a generalization of MPC that represents a multitude of solutions as posterior distributions. By casting MPC as a Bayesian inference problem, we employ variational methods for posterior computation, naturally encoding the complexity and multi-modality of the decision making problem. We propose a Stein variational gradient descent method to estimate the posterior directly over control parameters, given a cost function and observed state trajectories. We show that this framework leads to successful planning in challenging, non-convex optimal control problems.

The paper deals with conditional linear information inequalities valid for entropy functions induced by discrete random variables. Specifically, the so-called conditional Ingleton inequalities are in the center of interest: these are valid under conditional independence assumptions on the inducing random variables. We discuss five inequalities of this particular type, four of which has appeared earlier in the literature. Besides the proof of the new fifth inequality, simpler proofs of (some of) former inequalities are presented. These five information inequalities are used to characterize all conditional independence structures induced by four discrete random variables.

Incomplete data are a common feature in many domains, from clinical trials to industrial applications. Bayesian networks (BNs) are often used in these domains because of their graphical and causal interpretations. BN parameter learning from incomplete data is usually implemented with the Expectation-Maximisation algorithm (EM), which computes the relevant sufficient statistics ("soft EM") using belief propagation. Similarly, the Structural Expectation-Maximisation algorithm (Structural EM) learns the network structure of the BN from those sufficient statistics using algorithms designed for complete data. However, practical implementations of parameter and structure learning often impute missing data ("hard EM") to compute sufficient statistics instead of using belief propagation, for both ease of implementation and computational speed. In this paper, we investigate the question: what is the impact of using imputation instead of belief propagation on the quality of the resulting BNs? From a simulation study using synthetic data and reference BNs, we find that it is possible to recommend one approach over the other in several scenarios based on the characteristics of the data. We then use this information to build a simple decision tree to guide practitioners in choosing the EM algorithm best suited to their problem.

The problem of multimodal clustering arises whenever the data are gathered with several physically different sensors. Observations from different modalities are not necessarily aligned in the sense there there is no obvious way to associate or to compare them in some common space. A solution may consist in considering multiple clustering tasks independently for each modality. The main difficulty with such an approach is to guarantee that the unimodal clusterings are mutually consistent. In this paper we show that multimodal clustering can be addressed within a novel framework, namely conjugate mixture models. These models exploit the explicit transformations that are often available between an unobserved parameter space (objects) and each one of the observation spaces (sensors). We formulate the problem as a likelihood maximization task and we derive the associated conjugate expectation-maximization algorithm. The convergence properties of the proposed algorithm are thoroughly investigated. Several local/global optimization techniques are proposed in order to increase its convergence speed. Two initialization strategies are proposed and compared. A consistent model-selection criterion is proposed. The algorithm and its variants are tested and evaluated within the task of 3D localization of several speakers using both auditory and visual data.