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An analogy between combinatorial chemistry and Monte Carlo computer simulation is pursued. Examples of how to design libraries for both materials discovery and protein molecular evolution are given. For materials discovery, the concept of…

Statistical Mechanics · Physics 2007-05-23 Michael W. Deem

High-throughput $ab$ $initio$ calculations are the indispensable parts of data-driven discovery of new materials with desirable properties, as reflected in the establishment of several online material databases. The accumulation of…

Computational Physics · Physics 2024-07-30 Niraj K. Nepal , Paul C. Canfield , Lin-Lin Wang

With the recently emerging global interest in building a next generation of circular electron-positron colliders to study the properties of the Higgs boson, and other important topics in particle physics at ultra-high beam energies, it is…

Accelerator Physics · Physics 2015-05-25 Zhe Duan , Mei Bai , Desmond P. Barber , Qing Qin

Simulating samples from arbitrary probability distributions is a major research program of statistical computing. Recent work has shown promise in an old idea, that sampling from a discrete distribution can be accomplished by perturbing and…

Computation · Statistics 2016-04-13 Chris J. Maddison

The use of the probabilistic approach to solve inverse problems is becoming more popular in the geophysical community, thanks to its ability to address nonlinear forward problems and to provide uncertainty quantification. However, such…

Geophysics · Physics 2023-11-13 Andrea Zunino , Lars Gebraad , Alessandro Ghirotto , Andreas Fichtner

Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…

Materials Science · Physics 2023-09-22 Brian Puchala , John C. Thomas , Anton Van der Ven

The LHCb experiment at the Large Hadron Collider (LHC) at CERN has successfully performed a large number of physics measurements during Runs 1 and 2 of the LHC. Monte Carlo simulation is key to the interpretation of these and future…

Instrumentation and Detectors · Physics 2025-11-05 Michal Mazurek , Gloria Corti , Dominik Muller

Monte Carlo simulations of physics processes at particle colliders like the Large Hadron Collider at CERN take up a major fraction of the computational budget. For some simulations, a single data point takes seconds, minutes, or even hours…

Computational Physics · Physics 2023-02-03 Fady Bishara , Ayan Paul , Jennifer Dy

HIPSTER (Heavily Ionising Particle Standard Toolkit for Event Recognition) is an open source Python package designed to facilitate the use of TensorFlow in a high energy physics analysis context. The core functionality of the software is…

High Energy Physics - Experiment · Physics 2019-09-18 Adrian Bevan , Thomas Charman , Jonathan Hays

To produce the best physics results, high energy physics experiments require access to calibration and other non-event data during event data processing. These conditions data are typically stored in databases that provide versioning…

Exploratory data analysis tools must respond quickly to a user's questions, so that the answer to one question (e.g. a visualized histogram or fit) can influence the next. In some SQL-based query systems used in industry, even very large…

Distributed, Parallel, and Cluster Computing · Computer Science 2017-11-09 Jim Pivarski , David Lange , Thanat Jatuphattharachat

THERMINATOR is a Monte Carlo event generator designed for studying of particle production in relativistic heavy-ion collisions performed at such experimental facilities as the SPS, RHIC, or LHC. The program implements thermal models of…

Nuclear Theory · Physics 2007-05-23 Adam Kisiel , Tomasz Taluc , Wojciech Broniowski , Wojciech Florkowski

Performance assessment is a key issue in the process of proposing new machine learning/statistical estimators. A possible method to complete such task is by using simulation studies, which can be defined as the procedure of estimating and…

Methodology · Statistics 2020-07-21 Marco H A Inácio

Monte Carlo simulations are a powerful tool to investigate the thermodynamic properties of atomic systems. In practice however, sampling of the complete configuration space is often hindered by high energy barriers between different regions…

Statistical Mechanics · Physics 2020-05-04 Jonas A. Finkler , Stefan Goedecker

A fully massive Monte Carlo program to compute all four-fermion processes in electron positron collisions, including Higgs boson production, is presented. Leading higher order effects are discussed and included.

High Energy Physics - Phenomenology · Physics 2009-10-31 F. A. Berends , C. G. Papadopoulos , R. Pittau

We discuss Hamiltonian Monte Carlo (HMC) and event-chain Monte Carlo (ECMC) for the one-dimensional chain of particles with harmonic interactions and benchmark them against local reversible Metropolis algorithms. While HMC achieves…

Statistical Mechanics · Physics 2024-11-19 Werner Krauth

This paper proposes a software repository model together with associated tooling and consists of several complex, open-source GUI driven applications ready to be used in empirical software research. We start by providing the rationale for…

Software Engineering · Computer Science 2017-02-28 Arthur-Jozsef Molnar

A hybrid simulation code is developed that is suited for fast one-dimensional simulations of shower profiles, including fluctuations. It combines the Monte Carlo simulation of high energy interactions with a fast numerical solution of…

A system to update estimates from a sequence of probability distributions is presented. The aim of the system is to quickly produce estimates with a user-specified bound on the Monte Carlo error. The estimates are based upon weighted…

Methodology · Statistics 2014-06-04 F. Din-Houn Lau , Axel Gandy