Probabilistic graphical models are a fundamental tool in probabilistic modeling, machine learning and artificial intelligence. They allow us to integrate in a natural way expert knowledge, physical modeling, heterogeneous and correlated data and quantities of interest. For exactly this reason, multiple sources of model uncertainty are inherent within the modular structure of the graphical model. In this paper we develop information-theoretic, robust uncertainty quantification methods and non-parametric stress tests for directed graphical models to assess the effect and the propagation through the graph of multi-sourced model uncertainties to quantities of interest. These methods allow us to rank the different sources of uncertainty and correct the graphical model by targeting its most impactful components with respect to the quantities of interest. Thus, from a machine learning perspective, we provide a mathematically rigorous approach to correctability that guarantees a systematic selection for improvement of components of a graphical model while controlling potential new errors created in the process in other parts of the model. We demonstrate our methods in two physico-chemical examples, namely quantum scale-informed chemical kinetics and materials screening to improve the efficiency of fuel cells.

Causal discovery automates the learning of causal Bayesian networks from data and has been of active interest from their beginning. With the sourcing of large data sets off the internet, interest in scaling up to very large data sets has grown. One approach to this is to parallelize search using Markov Blanket (MB) discovery as a first step, followed by a process of combining MBs in a global causal model. We develop and explore three new methods of MB discovery using Minimum Message Length (MML) and compare them empirically to the best existing methods, whether developed specifically as MB discovery or as feature selection. Our best MML method is consistently competitive and has some advantageous features.

"All men by nature desire to know." - Aristotle "He who does not know what the world is does not know where he is." - Marcus Aurelius "If I have seen further, it is by standing on the shoulders of giants." "The universe is a giant causal machine. The world is "at the bottom" governed by causal algorithms. Our bodies are causal machines. Our brains and minds are causal AI computers". The 3 biggest unknown unknowns are described and analyzed in terms of human intelligence and machine intelligence. A deep understanding of reality and its causality is to revolutionize the world, its science and technology, AI machines including. The content is the intro of Real AI Project Confidential Report: How to Engineer Man-Machine Superintelligence 2025: AI for Everything and Everyone (AI4EE). It is all a power set of {known, unknown; known unknown}, known knowns, known unknowns, unknown knowns, and unknown unknowns, like as the material universe's material parts: about 4.6% of baryonic matter, about 26.8% of dark matter, and about 68.3% of dark energy. There are a big number of sciences, all sorts and kinds, hard sciences and soft sciences. But what we are still missing is the science of all sciences, the Science of the World as a Whole, thus making it the biggest unknown unknowns. It is what man/AI does not know what it does not know, neither understand, nor aware of its scope and scale, sense and extent. "the universe consists of objects having various qualities and standing in various relationships" (Whitehead, Russell), "the world is the totality of states of affairs" (D. "World of physical objects and events, including, in particular, biological beings; World of mental objects and events; World of objective contents of thought" (K. How the world is still an unknown unknown one could see from the most popular lexical ontology, WordNet,see supplement. The construct of the world is typically missing its essential meaning, "the world as a whole", the world of reality, the ultimate totality of all worlds, universes, and realities, beings, things, and entities, the unified totalities. The world or reality or being or existence is "all that is, has been and will be". Of which the physical universe and cosmos is a key part, as "the totality of space and times and matter and energy, with all causative fundamental interactions".

The investigation of the question "which treatment has a causal effect on a target variable?" is of particular relevance in a large number of scientific disciplines. This challenging task becomes even more difficult if not all treatment variables were or even cannot be observed jointly with the target variable. Another, similarly important and challenging task is to quantify the causal influence of a treatment on a target in the presence of confounders. In this paper, we discuss how causal knowledge can be obtained without having observed all variables jointly, but by merging the statistical information from different datasets. We first show how the maximum entropy principle can be used to identify edges among random variables when assuming causal sufficiency and an extended version of faithfulness. Additionally, we derive bounds on the interventional distribution and the average causal effect of a treatment on a target variable in the presence of confounders. In both cases we assume that only subsets of the variables have been observed jointly.

We propose a novel method to capture data points near decision boundary in neural network that are often referred to a specific type of uncertainty. In our approach, we sought to perform uncertainty estimation based on the idea of adversarial attack method. In this paper, uncertainty estimates are derived from the input perturbations, unlike previous studies that provide perturbations on the model's parameters as in Bayesian approach. We are able to produce uncertainty with couple of perturbations on the inputs. Interestingly, we apply the proposed method to datasets derived from blockchain. We compare the performance of model uncertainty with the most recent uncertainty methods. We show that the proposed method has revealed a significant outperformance over other methods and provided less risk to capture model uncertainty in machine learning.

Gaussian Processes (GPs) are Bayesian models that provide uncertainty estimates associated to the predictions made. They are also very flexible due to their non-parametric nature. Nevertheless, GPs suffer from poor scalability as the number of training instances N increases. More precisely, they have a cubic cost with respect to $N$. To overcome this problem, sparse GP approximations are often used, where a set of $M \ll N$ inducing points is introduced during training. The location of the inducing points is learned by considering them as parameters of an approximate posterior distribution $q$. Sparse GPs, combined with variational inference for inferring $q$, reduce the training cost of GPs to $\mathcal{O}(M^3)$. Critically, the inducing points determine the flexibility of the model and they are often located in regions of the input space where the latent function changes. A limitation is, however, that for some learning tasks a large number of inducing points may be required to obtain a good prediction performance. To address this limitation, we propose here to amortize the computation of the inducing points locations, as well as the parameters of the variational posterior approximation q. For this, we use a neural network that receives the observed data as an input and outputs the inducing points locations and the parameters of $q$. We evaluate our method in several experiments, showing that it performs similar or better than other state-of-the-art sparse variational GP approaches. However, with our method the number of inducing points is reduced drastically due to their dependency on the input data. This makes our method scale to larger datasets and have faster training and prediction times.

Federated learning performed by a decentralized networks of agents is becoming increasingly important with the prevalence of embedded software on autonomous devices. Bayesian approaches to learning benefit from offering more information as to the uncertainty of a random quantity, and Langevin and Hamiltonian methods are effective at realizing sampling from an uncertain distribution with large parameter dimensions. Such methods have only recently appeared in the decentralized setting, and either exclusively use stochastic gradient Langevin and Hamiltonian Monte Carlo approaches that require a diminishing stepsize to asymptotically sample from the posterior and are known in practice to characterize uncertainty less faithfully than constant step-size methods with a Metropolis adjustment, or assume strong convexity properties of the potential function. We present the first approach to incorporating constant stepsize Metropolis-adjusted HMC in the decentralized sampling framework, show theoretical guarantees for consensus and probability distance to the posterior stationary distribution, and demonstrate their effectiveness numerically on standard real world problems, including decentralized learning of neural networks which is known to be highly non-convex.

Black-box machine learning learning methods are now routinely used in high-risk settings, like medical diagnostics, which demand uncertainty quantification to avoid consequential model failures. Distribution-free uncertainty quantification (distribution-free UQ) is a user-friendly paradigm for creating statistically rigorous confidence intervals/sets for such predictions. Critically, the intervals/sets are valid without distributional assumptions or model assumptions, with explicit guarantees with finitely many datapoints. Moreover, they adapt to the difficulty of the input; when the input example is difficult, the uncertainty intervals/sets are large, signaling that the model might be wrong. Without much work, one can use distribution-free methods on any underlying algorithm, such as a neural network, to produce confidence sets guaranteed to contain the ground truth with a user-specified probability, such as 90%. Indeed, the methods are easy-to-understand and general, applying to many modern prediction problems arising in the fields of computer vision, natural language processing, deep reinforcement learning, and so on. This hands-on introduction is aimed at a reader interested in the practical implementation of distribution-free UQ, including conformal prediction and related methods, who is not necessarily a statistician. We will include many explanatory illustrations, examples, and code samples in Python, with PyTorch syntax. The goal is to provide the reader a working understanding of distribution-free UQ, allowing them to put confidence intervals on their algorithms, with one self-contained document.

Directed acyclic graphs (DAGs) with hidden variables are often used to characterize causal relations between variables in a system. When some variables are unobserved, DAGs imply a notoriously complicated set of constraints on the distribution of observed variables. In this work, we present entropic inequality constraints that are implied by $e$-separation relations in hidden variable DAGs with discrete observed variables. The constraints can intuitively be understood to follow from the fact that the capacity of variables along a causal pathway to convey information is restricted by their entropy; e.g. at the extreme case, a variable with entropy $0$ can convey no information. We show how these constraints can be used to learn about the true causal model from an observed data distribution. In addition, we propose a measure of causal influence called the minimal mediary entropy, and demonstrate that it can augment traditional measures such as the average causal effect.

Bayesian neural networks provide a direct and natural way to extend standard deep neural networks to support probabilistic deep learning through the use of probabilistic layers that, traditionally, encode weight (and bias) uncertainty. In particular, hybrid Bayesian neural networks utilize standard deterministic layers together with few probabilistic layers judicially positioned in the networks for uncertainty estimation. A major aspect and benefit of Bayesian inference is that priors, in principle, provide the means to encode prior knowledge for use in inference and prediction. However, it is difficult to specify priors on weights since the weights have no intuitive interpretation. Further, the relationships of priors on weights to the functions computed by networks are difficult to characterize. In contrast, functions are intuitive to interpret and are direct since they map inputs to outputs. Therefore, it is natural to specify priors on functions to encode prior knowledge, and to use them in inference and prediction based on functions. To support this, we propose hybrid Bayesian neural networks with functional probabilistic layers that encode function (and activation) uncertainty. We discuss their foundations in functional Bayesian inference, functional variational inference, sparse Gaussian processes, and sparse variational Gaussian processes. We further perform few proof-of-concept experiments using GPflus, a new library that provides Gaussian process layers and supports their use with deterministic Keras layers to form hybrid neural network and Gaussian process models.