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By analogy with Monte Carlo algorithms, we propose new strategies for design and redesign of small molecule libraries in high-throughput experimentation, or combinatorial chemistry. Several Monte Carlo methods are examined, including…

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

We describe an efficient algorithm to compute forces in quantum Monte Carlo using adjoint algorithmic differentiation. This allows us to apply the space warp coordinate transformation in differential form, and compute all the 3M force…

Other Condensed Matter · Physics 2015-05-20 Sandro Sorella , Luca Capriotti

This is a short review of Monte Carlo methods for approximating filter distributions in state space models. The basic algorithm and different strategies to reduce imbalance of the weights are discussed. Finally, methods for more difficult…

Statistics Theory · Mathematics 2013-10-01 Hans R. Künsch

We propose a variant of the Simulated Annealing method for optimization in the multivariate analysis of differentiable functions. The method uses global actualizations via the Hybrid Monte Carlo algorithm in their generalized version for…

Statistical Mechanics · Physics 2009-10-30 R. Salazar , R. Toral

Sequential Monte Carlo algorithms, or Particle Filters, are Bayesian filtering algorithms which propagate in time a discrete and random approximation of the a posteriori distribution of interest. Such algorithms are based on Importance…

Computation · Statistics 2017-10-11 Roland Lamberti , Yohan Petetin , François Desbouvries , François Septier

We made a comparative analysis of numerical methods for multidimensional optimization. The main parameter is a number of computations of the test function to reach necessary accuracy, as it is computationally "slow". For complex functions,…

Instrumentation and Methods for Astrophysics · Physics 2013-10-09 Ivan L. Andronov , Maria G. Tkachenko

Based on the central limit theorem, we discuss the problem of evaluation of the statistical error of Monte Carlo calculations using a time discretized diffusion process. We present a robust and practical method to determine the effective…

Computational Physics · Physics 2017-02-22 François Delyon , Bernard Bernu , Markus Holzmann

We extend the previously developed small $x$ parton shower algorithm to include the kinematic constraint effect and $k_t$ resummation effect. This work enables the Monte Carlo generator to simultaneously resum large $k_t$ and small $x$…

High Energy Physics - Phenomenology · Physics 2023-07-11 Yu Shi , Shu-Yi Wei , Jian Zhou

Markov chain Monte Carlo (MCMC) algorithms provide a very general recipe for estimating properties of complicated distributions. While their use has become commonplace and there is a large literature on MCMC theory and practice, MCMC users…

Computation · Statistics 2012-05-03 Murali Haran , Luke Tierney

We propose a divide-and-conquer approach to filtering which decomposes the state variable into low-dimensional components to which standard particle filtering tools can be successfully applied and recursively merges them to recover the full…

Methodology · Statistics 2022-11-28 Francesca R. Crucinio , Adam M. Johansen

Parton showers which can efficiently incorporate quantum interference effects have been shown to be run efficiently on quantum computers. However, so far these quantum parton showers did not include the full kinematical information required…

High Energy Physics - Phenomenology · Physics 2023-11-01 Christian W. Bauer , So Chigusa , Masahito Yamazaki

Markov Chain Monte Carlo (MCMC) is a well-established family of algorithms primarily used in Bayesian statistics to sample from a target distribution when direct sampling is challenging. Existing work on Bayesian decision trees uses MCMC.…

Computation · Statistics 2023-01-24 Efthyvoulos Drousiotis , Paul G. Spirakis , Simon Maskell

Recursive Monte Carlo filters, also called particle filters, are a powerful tool to perform computations in general state space models. We discuss and compare the accept--reject version with the more common sampling importance resampling…

Statistics Theory · Mathematics 2007-06-13 Hans R. Künsch

In this paper, we show how different types of distributed mutual algorithms can be compared in terms of performance through simulations. A simulation-based approach is presented, together with an overview of the relevant evaluation metrics…

Distributed, Parallel, and Cluster Computing · Computer Science 2022-11-22 Filip De Turck

In this paper we outline a new parton shower algorithm based on the Catani-Seymour dipole factorization. Our motivation is to have an algorithm which can naturally cooperate with the NLO calculations.

High Energy Physics - Phenomenology · Physics 2017-08-23 Zoltan Nagy , Davison E. Soper

The paper proposes Monte Carlo algorithms for the computation of the information rate of two-dimensional source/channel models. The focus of the paper is on binary-input channels with constraints on the allowed input configurations. The…

Information Theory · Computer Science 2012-12-27 Mehdi Molkaraie , Hans-Andrea Loeliger

Machine learning systems appear stochastic but are deterministically random, as seeded pseudorandom number generators produce identical realisations across repeated executions. Standard evaluation practice typically treats runs across…

Machine Learning · Computer Science 2026-02-03 Udit Sharma

The basic problem in equilibrium statistical mechanics is to compute phase space average, in which Monte Carlo method plays a very important role. We begin with a review of nonlocal algorithms for Markov chain Monte Carlo simulation in…

Statistical Mechanics · Physics 2007-05-23 Jian-Sheng Wang

Monte Carlo algorithms, such as Markov chain Monte Carlo (MCMC) and Hamiltonian Monte Carlo (HMC), are routinely used for Bayesian inference in generalized linear models; however, these algorithms are prohibitively slow in massive data…

Computation · Statistics 2020-08-31 Nariankadu D. Shyamalkumar , Sanvesh Srivastava

Random batch algorithms are constructed for quantum Monte Carlo simulations. The main objective is to alleviate the computational cost associated with the calculations of two-body interactions, including the pairwise interactions in the…

Computational Physics · Physics 2020-09-01 Shi Jin , Xiantao Li