Related papers: TurboGenius: Python suite for high-throughput calc…
The exponential growth of complex data demands fully automatic clustering. Gaussian mixture models (GMMs) provide uncertainty-aware grouping but often require expertise to specify hyperparameters, e.g., component count and covariance…
Ab initio quantum Monte Carlo (QMC) methods are state-of-the-art electronic structure calculations based on highly parallelizable stochastic frameworks for accurate solutions of the many-body Schr{\"o}dinger equation, suitable for modern…
The Python package pyABC provides a framework for approximate Bayesian computation (ABC), a likelihood-free parameter inference method popular in many research areas. At its core, it implements a sequential Monte-Carlo (SMC) scheme, with…
HOOMD-blue is a particle simulation engine designed for nano- and colloidal-scale molecular dynamics and hard particle Monte Carlo simulations. It has been actively developed since March 2007 and available open source since August 2008.…
We introduce a new high-performance design for parallelism within the Quantum Monte Carlo code QMCPACK. We demonstrate that the new design is better able to exploit the hierarchical parallelism of heterogeneous architectures compared to the…
We introduce a GPU-accelerated Monte Carlo framework for nonconvex, free-final-time trajectory optimization problems. This framework makes use of the prox-linear method, which belongs to the larger family of sequential convex programming…
In recent years, the Hamiltonian Monte Carlo (HMC) algorithm has been found to work more efficiently compared to other popular Markov Chain Monte Carlo (MCMC) methods (such as random walk Metropolis-Hastings) in generating samples from a…
In this proceedings we present MadFlow, a new framework for the automation of Monte Carlo (MC) simulation on graphics processing units (GPU) for particle physics processes. In order to automate MC simulation for a generic number of…
With the recently increased interest in probabilistic models, the efficiency of an underlying sampler becomes a crucial consideration. Hamiltonian Monte Carlo (HMC) is one popular option for models of this kind. Performance of the method,…
The open-source PyNX toolkit [Favre-Nicolin et al (2011) arXiv:1010.2641, Mandula et al (2016)] has been extended to provide tools for coherent X-ray imaging data analysis and simulation. All calculations can be executed on graphical…
Inclusive Monte-Carlo samples are indispensable for signal selection and background suppression in many high energy physics experiments. A clear knowledge of the physics processes involved in the samples, including the types of processes…
In this thesis we investigate high throughput computational methods for processing large quantities of data collected from synchrotrons and their application to spectral analysis of powder diffraction data. We also present the main product…
HMCF "Hamiltonian Monte Carlo for Fields" is a software add-on for the NIFTy "Numerical Information Field Theory" framework implementing Hamiltonian Monte Carlo (HMC) sampling in Python. HMCF as well as NIFTy are designed to address…
$\textbf{scqubits}$ is an open-source Python package for simulating and analyzing superconducting circuits. It provides convenient routines to obtain energy spectra of common superconducting qubits, such as the transmon, fluxonium, flux,…
In modern-day astronomy, near-infrared, optical, and ultraviolet spectroscopy are indispensable for studying a wide range of phenomena, from measuring black hole masses to analyzing chemical abundances in stellar atmospheres. However,…
Modeling the response of gamma detectors has long been a challenge within the nuclear community. Significant research has been conducted to digitally replicate instruments that can cost over $100,000 and are difficult to operate outside a…
Understanding and predicting the thermodynamic properties of point defects in semiconductors and insulators would greatly aid in the design of novel materials and allow tuning the properties of existing ones. As a matter of fact,…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…
We propose a technique to effectively sample initial neutron and delayed neutron precursor particles for Monte Carlo (MC) simulations of typical off-critical reactor transients. The technique can be seen as an improvement, or alternative,…