The PHMC algorithm for simulations of dynamical fermions: I -- description and properties

We give a detailed description of the so-called Polynomial Hybrid Monte Carlo (PHMC) algorithm. The effects of the correction factor, which is introduced to render the algorithm exact, are discussed, stressing their relevance for the statistical fluctuations and (almost) zero mode contributions to physical observables. We also investigate rounding-error effects and propose several ways to reduce memory requirements.Comment: Latex2e file, 4 figures, 49 page

Patterns of Scalable Bayesian Inference

Datasets are growing not just in size but in complexity, creating a demand for rich models and quantification of uncertainty. Bayesian methods are an excellent fit for this demand, but scaling Bayesian inference is a challenge. In response to this challenge, there has been considerable recent work based on varying assumptions about model structure, underlying computational resources, and the importance of asymptotic correctness. As a result, there is a zoo of ideas with few clear overarching principles. In this paper, we seek to identify unifying principles, patterns, and intuitions for scaling Bayesian inference. We review existing work on utilizing modern computing resources with both MCMC and variational approximation techniques. From this taxonomy of ideas, we characterize the general principles that have proven successful for designing scalable inference procedures and comment on the path forward

Surprises in High-Dimensional Ridgeless Least Squares Interpolation

Interpolators -- estimators that achieve zero training error -- have attracted growing attention in machine learning, mainly because state-of-the art neural networks appear to be models of this type. In this paper, we study minimum $\ell_2$ norm (``ridgeless'') interpolation in high-dimensional least squares regression. We consider two different models for the feature distribution: a linear model, where the feature vectors $x_i \in {\mathbb R}^p$ are obtained by applying a linear transform to a vector of i.i.d.\ entries, $x_i = \Sigma^{1/2} z_i$ (with $z_i \in {\mathbb R}^p$); and a nonlinear model, where the feature vectors are obtained by passing the input through a random one-layer neural network, $x_i = \varphi(W z_i)$ (with $z_i \in {\mathbb R}^d$, $W \in {\mathbb R}^{p \times d}$ a matrix of i.i.d.\ entries, and $\varphi$ an activation function acting componentwise on $W z_i$). We recover -- in a precise quantitative way -- several phenomena that have been observed in large-scale neural networks and kernel machines, including the "double descent" behavior of the prediction risk, and the potential benefits of overparametrization.Comment: 68 pages; 16 figures. This revision contains non-asymptotic version of earlier results, and results for general coefficient

Tree Boosting Data Competitions with XGBoost

This Master's Degree Thesis objective is to provide understanding on how to approach a supervised learning predictive problem and illustrate it using a statistical/machine learning algorithm, Tree Boosting. A review of tree methodology is introduced in order to understand its evolution, since Classification and Regression Trees, followed by Bagging, Random Forest and, nowadays, Tree Boosting. The methodology is explained following the XGBoost implementation, which achieved state-of-the-art results in several data competitions. A framework for applied predictive modelling is explained with its proper concepts: objective function, regularization term, overfitting, hyperparameter tuning, k-fold cross validation and feature engineering. All these concepts are illustrated with a real dataset of videogame churn; used in a datathon competition

Quantum-Assisted Learning of Hardware-Embedded Probabilistic Graphical Models

Mainstream machine-learning techniques such as deep learning and probabilistic programming rely heavily on sampling from generally intractable probability distributions. There is increasing interest in the potential advantages of using quantum computing technologies as sampling engines to speed up these tasks or to make them more effective. However, some pressing challenges in state-of-the-art quantum annealers have to be overcome before we can assess their actual performance. The sparse connectivity, resulting from the local interaction between quantum bits in physical hardware implementations, is considered the most severe limitation to the quality of constructing powerful generative unsupervised machine-learning models. Here we use embedding techniques to add redundancy to data sets, allowing us to increase the modeling capacity of quantum annealers. We illustrate our findings by training hardware-embedded graphical models on a binarized data set of handwritten digits and two synthetic data sets in experiments with up to 940 quantum bits. Our model can be trained in quantum hardware without full knowledge of the effective parameters specifying the corresponding quantum Gibbs-like distribution; therefore, this approach avoids the need to infer the effective temperature at each iteration, speeding up learning; it also mitigates the effect of noise in the control parameters, making it robust to deviations from the reference Gibbs distribution. Our approach demonstrates the feasibility of using quantum annealers for implementing generative models, and it provides a suitable framework for benchmarking these quantum technologies on machine-learning-related tasks.Comment: 17 pages, 8 figures. Minor further revisions. As published in Phys. Rev.