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Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian…
A wide range of fundamental machine learning tasks that are addressed by the maximum a posteriori estimation can be reduced to a general minimum conical hull problem. The best-known solution to tackle general minimum conical hull problems…
Finding global optima in high-dimensional optimization problems is extremely challenging since the number of function evaluations required to sufficiently explore the search space increases exponentially with its dimensionality.…
Dimensionless numbers and scaling laws provide elegant insights into the characteristic properties of physical systems. Classical dimensional analysis and similitude theory fail to identify a set of unique dimensionless numbers for a…
Two new algorithms are described for matching two dimensional coordinate lists of point sources that are signifcantly faster than previous methods. By matching rarely occurring triangles (or more complex shapes) in the two lists, and by…
We present an algorithmic framework for computing anti-chains of maximum size in geometric posets. Specifically, posets in which the entities are geometric objects, where comparability of two entities is implicitly defined but can be…
High dimensional black-box optimization has broad applications but remains a challenging problem to solve. Given a set of samples $\{\vx_i, y_i\}$, building a global model (like Bayesian Optimization (BO)) suffers from the curse of…
We establish the geometric ergodicity of the preconditioned Hamiltonian Monte Carlo (HMC) algorithm defined on an infinite-dimensional Hilbert space, as developed in [Beskos et al., Stochastic Process. Appl., 2011]. This algorithm can be…
We present new findings in regard to data analysis in very high dimensional spaces. We use dimensionalities up to around one million. A particular benefit of Correspondence Analysis is its suitability for carrying out an orthonormal…
We present an efficient algorithm that computes the Minkowski sum of two polygons, which may have holes. The new algorithm is based on the convolution approach. Its efficiency stems in part from a property for Minkowski sums of polygons…
We introduce a Monte Carlo method, as a modification of existing cluster algorithms, which allows simulations directly on systems of infinite size, and for quantum models also at beta=infinity. All two-point functions can be obtained,…
We present a polynomial space Monte Carlo algorithm that given a directed graph on $n$ vertices and average outdegree $\delta$, detects if the graph has a Hamiltonian cycle in $2^{n-\Omega(\frac{n}{\delta})}$ time. This asymptotic scaling…
Generative deep learning methods built upon Convolutional Neural Networks (CNNs) provide a great tool for predicting non-linear structure in cosmology. In this work we predict high resolution dark matter halos from large scale, low…
Advances in digital sensors, digital data storage and communications have resulted in systems being capable of accumulating large collections of data. In the light of dealing with the challenges that massive data present, this work proposes…
We study the two-dimensional geometric knapsack problem for convex polygons. Given a set of weighted convex polygons and a square knapsack, the goal is to select the most profitable subset of the given polygons that fits non-overlappingly…
Estimating the trace of the inverse of a large matrix is an important problem in lattice quantum chromodynamics. A multilevel Monte Carlo method is proposed for this problem that uses different degree polynomials for the levels. The…
Advances in artificial intelligence (AI) and deep learning have led to neural networks being used to generate lightning-speed answers to complex science questions, paintings in the style of Monet, or stories like those of Twain. Leveraging…
Markov Chain Monte Carlo (MCMC) algorithms play an important role in statistical inference problems dealing with intractable probability distributions. Recently, many MCMC algorithms such as Hamiltonian Monte Carlo (HMC) and Riemannian…
Monte Carlo (MC) and Quasi-Monte Carlo (QMC) methods are classical approaches for the numerical integration of functions $f$ over $[0,1]^d$. While QMC methods can achieve faster convergence rates than MC in moderate dimensions, their…
We study dense packings of a large number of congruent non-overlapping circles inside a square by looking for configurations which maximize the packing density, defined as the ratio between the area occupied by the disks and the area of the…