Markov Chain Monte Carlo inference of target posterior distributions in machine learning is predominately conducted via Hamiltonian Monte Carlo and its variants. This is due to Hamiltonian Monte Carlo based samplers ability to suppress random-walk behaviour. As with other Markov Chain Monte Carlo methods, Hamiltonian Monte Carlo produces auto-correlated samples which results in high variance in the estimators, and low effective sample size rates in the generated samples. Adding antithetic sampling to Hamiltonian Monte Carlo has been previously shown to produce higher effective sample rates compared to vanilla Hamiltonian Monte Carlo. In this paper, we present new algorithms which are antithetic versions of Riemannian Manifold Hamiltonian Monte Carlo and Quantum-Inspired Hamiltonian Monte Carlo. The Riemannian Manifold Hamiltonian Monte Carlo algorithm improves on Hamiltonian Monte Carlo by taking into account the local geometry of the target, which is beneficial for target densities that may exhibit strong correlations in the parameters. Quantum-Inspired Hamiltonian Monte Carlo is based on quantum particles that can have random mass. Quantum-Inspired Hamiltonian Monte Carlo uses a random mass matrix which results in better sampling than Hamiltonian Monte Carlo on spiky and multi-modal distributions such as jump diffusion processes. The analysis is performed on jump diffusion process using real world financial market data, as well as on real world benchmark classification tasks using Bayesian logistic regression.

Spectral embedding of network adjacency matrices often produces node representations living approximately around low-dimensional submanifold structures. In particular, hidden substructure is expected to arise when the graph is generated from a latent position model. Furthermore, the presence of communities within the network might generate community-specific submanifold structures in the embedding, but this is not explicitly accounted for in most statistical models for networks. In this article, a class of models called latent structure block models (LSBM) is proposed to address such scenarios, allowing for graph clustering when community-specific one dimensional manifold structure is present. LSBMs focus on a specific class of latent space model, the random dot product graph (RDPG), and assign a latent submanifold to the latent positions of each community. A Bayesian model for the embeddings arising from LSBMs is discussed, and shown to have a good performance on simulated and real world network data. The model is able to correctly recover the underlying communities living in a one-dimensional manifold, even when the parametric form of the underlying curves is unknown, achieving remarkable results on a variety of real data.

We establish a novel framework for learning a directed acyclic graph (DAG) when data are generated from a Gaussian, linear structural equation model. It consists of two parts: (1) introduce a permutation matrix as a new parameter within a regularized Gaussian log-likelihood to represent variable ordering; and (2) given the ordering, estimate the DAG structure through sparse Cholesky factor of the inverse covariance matrix. For permutation matrix estimation, we propose a relaxation technique that avoids the NP-hard combinatorial problem of order estimation. Given an ordering, a sparse Cholesky factor is estimated using a cyclic coordinatewise descent algorithm which decouples row-wise. Our framework recovers DAGs without the need for an expensive verification of the acyclicity constraint or enumeration of possible parent sets. We establish numerical convergence of the algorithm, and consistency of the Cholesky factor estimator when the order of variables is known. Through several simulated and macro-economic datasets, we study the scope and performance of the proposed methodology.

Thompson sampling and other Bayesian sequential decision-making algorithms are among the most popular approaches to tackle explore/exploit trade-offs in (contextual) bandits. The choice of prior in these algorithms offers flexibility to encode domain knowledge but can also lead to poor performance when misspecified. In this paper, we demonstrate that performance degrades gracefully with misspecification. We prove that the expected reward accrued by Thompson sampling (TS) with a misspecified prior differs by at most $\tilde{\mathcal{O}}(H^2 \epsilon)$ from TS with a well specified prior, where $\epsilon$ is the total-variation distance between priors and $H$ is the learning horizon. Our bound does not require the prior to have any parametric form. For priors with bounded support, our bound is independent of the cardinality or structure of the action space, and we show that it is tight up to universal constants in the worst case. Building on our sensitivity analysis, we establish generic PAC guarantees for algorithms in the recently studied Bayesian meta-learning setting and derive corollaries for various families of priors. Our results generalize along two axes: (1) they apply to a broader family of Bayesian decision-making algorithms, including a Monte-Carlo implementation of the knowledge gradient algorithm (KG), and (2) they apply to Bayesian POMDPs, the most general Bayesian decision-making setting, encompassing contextual bandits as a special case. Through numerical simulations, we illustrate how prior misspecification and the deployment of one-step look-ahead (as in KG) can impact the convergence of meta-learning in multi-armed and contextual bandits with structured and correlated priors.

In this article we present the motivation and the core thesis towards the implementation of a Quantum Knowledge Seeking Agent (QKSA). QKSA is a general reinforcement learning agent that can be used to model classical and quantum dynamics. It merges ideas from universal artificial general intelligence, constructor theory and genetic programming to build a robust and general framework for testing the capabilities of the agent in a variety of environments. It takes the artificial life (or, animat) path to artificial general intelligence where a population of intelligent agents are instantiated to explore valid ways of modelling the perceptions. The multiplicity and survivability of the agents are defined by the fitness, with respect to the explainability and predictability, of a resource-bounded computational model of the environment. This general learning approach is then employed to model the physics of an environment based on subjective observer states of the agents. A specific case of quantum process tomography as a general modelling principle is presented. The various background ideas and a baseline formalism are discussed in this article which sets the groundwork for the implementations of the QKSA that are currently in active development.

Learning the structure of Bayesian networks and causal relationships from observations is a common goal in several areas of science and technology. We show that the prequential minimum description length principle (MDL) can be used to derive a practical scoring function for Bayesian networks when flexible and overparametrized neural networks are used to model the conditional probability distributions between observed variables. MDL represents an embodiment of Occam's Razor and we obtain plausible and parsimonious graph structures without relying on sparsity inducing priors or other regularizers which must be tuned. Empirically we demonstrate competitive results on synthetic and real-world data. The score often recovers the correct structure even in the presence of strongly nonlinear relationships between variables; a scenario were prior approaches struggle and usually fail. Furthermore we discuss how the the prequential score relates to recent work that infers causal structure from the speed of adaptation when the observations come from a source undergoing distributional shift.

When machine learning systems meet real world applications, accuracy is only one of several requirements. In this paper, we assay a complementary perspective originating from the increasing availability of pre-trained and regularly improving state-of-the-art models. While new improved models develop at a fast pace, downstream tasks vary more slowly or stay constant. Assume that we have a large unlabelled data set for which we want to maintain accurate predictions. Whenever a new and presumably better ML models becomes available, we encounter two problems: (i) given a limited budget, which data points should be re-evaluated using the new model?; and (ii) if the new predictions differ from the current ones, should we update? Problem (i) is about compute cost, which matters for very large data sets and models. Problem (ii) is about maintaining consistency of the predictions, which can be highly relevant for downstream applications; our demand is to avoid negative flips, i.e., changing correct to incorrect predictions. In this paper, we formalize the Prediction Update Problem and present an efficient probabilistic approach as answer to the above questions. In extensive experiments on standard classification benchmark data sets, we show that our method outperforms alternative strategies along key metrics for backward-compatible prediction updates.

When a population exhibits heterogeneity, we often model it via a finite mixture: decompose it into several different but homogeneous subpopulations. Contemporary practice favors learning the mixtures by maximizing the likelihood for statistical efficiency and the convenient EM-algorithm for numerical computation. Yet the maximum likelihood estimate (MLE) is not well defined for the most widely used finite normal mixture in particular and for finite location-scale mixture in general. We hence investigate feasible alternatives to MLE such as minimum distance estimators. Recently, the Wasserstein distance has drawn increased attention in the machine learning community. It has intuitive geometric interpretation and is successfully employed in many new applications. Do we gain anything by learning finite location-scale mixtures via a minimum Wasserstein distance estimator (MWDE)? This paper investigates this possibility in several respects. We find that the MWDE is consistent and derive a numerical solution under finite location-scale mixtures. We study its robustness against outliers and mild model mis-specifications. Our moderate scaled simulation study shows the MWDE suffers some efficiency loss against a penalized version of MLE in general without noticeable gain in robustness. We reaffirm the general superiority of the likelihood based learning strategies even for the non-regular finite location-scale mixtures.

Parametric stochastic simulators are ubiquitous in science, often featuring high-dimensional input parameters and/or an intractable likelihood. Performing Bayesian parameter inference in this context can be challenging. We present a neural simulator-based inference algorithm which simultaneously offers simulation efficiency and fast empirical posterior testability, which is unique among modern algorithms. Our approach is simulation efficient by simultaneously estimating low-dimensional marginal posteriors instead of the joint posterior and by proposing simulations targeted to an observation of interest via a prior suitably truncated by an indicator function. Furthermore, by estimating a locally amortized posterior our algorithm enables efficient empirical tests of the robustness of the inference results. Such tests are important for sanity-checking inference in real-world applications, which do not feature a known ground truth. We perform experiments on a marginalized version of the simulation-based inference benchmark and two complex and narrow posteriors, highlighting the simulator efficiency of our algorithm as well as the quality of the estimated marginal posteriors. Implementation on GitHub.

Dependency networks (Heckerman et al., 2000) are potential probabilistic graphical models for systems comprising a large number of variables. Like Bayesian networks, the structure of a dependency network is represented by a directed graph, and each node has a conditional probability table. Learning and inference are realized locally on individual nodes; therefore, computation remains tractable even with a large number of variables. However, the dependency network's learned distribution is the stationary distribution of a Markov chain called pseudo-Gibbs sampling and has no closed-form expressions. This technical disadvantage has impeded the development of dependency networks. In this paper, we consider a certain manifold for each node. Then, we can interpret pseudo-Gibbs sampling as iterative m-projections onto these manifolds. This interpretation provides a theoretical bound for the location where the stationary distribution of pseudo-Gibbs sampling exists in distribution space. Furthermore, this interpretation involves structure and parameter learning algorithms as optimization problems. In addition, we compare dependency and Bayesian networks experimentally. The results demonstrate that the dependency network and the Bayesian network have roughly the same performance in terms of the accuracy of their learned distributions. The results also show that the dependency network can learn much faster than the Bayesian network.