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We present the Python-based Molecule Builder for ESPResSo (pyMBE), an open source software to design custom Coarse-Grained (CG) models, as well as pre-defined models of polyelectrolytes, peptides and globular proteins in the Extensible…

Bayesian inference provides a methodology for parameter estimation and uncertainty quantification in machine learning and deep learning methods. Variational inference and Markov Chain Monte-Carlo (MCMC) sampling methods are used to…

机器学习 · 统计学 2024-08-27 Rohitash Chandra , Joshua Simmons

Archimedes is the GNU package for Monte Carlo simulations of electron transport in semiconductor devices. The first release appeared in 2004 and since then it has been improved with many new features like quantum corrections, magnetic…

计算物理 · 物理学 2012-07-30 Jean Michel D. Sellier

In this work, we review the theory involved in the Bayesian calibration of complex computer models, with particular emphasis on their use for applications involving computationally expensive simulations and scarce experimental data. In the…

统计计算 · 统计学 2026-02-02 Christina Schenk , Ignacio Romero

EC-KitY is a comprehensive Python library for doing evolutionary computation (EC), licensed under the BSD 3-Clause License, and compatible with scikit-learn. Designed with modern software engineering and machine learning integration in…

神经与进化计算 · 计算机科学 2023-04-20 Moshe Sipper , Tomer Halperin , Itai Tzruia , Achiya Elyasaf

SPEEDY is an Eclipse-based IDE for exploring techniques that assist users in generating correct specifications, particularly including invariant inference algorithms and tools. It integrates with several back-end tools that propose…

计算机科学中的逻辑 · 计算机科学 2014-04-29 David R. Cok , Scott C. Johnson

We describe a general-purpose computational toolkit for simulating open quantum systems, which provides numerically exact solutions for composites of zero-dimensional quantum systems that may be strongly coupled to multiple, quite general…

量子物理 · 物理学 2024-10-03 Moritz Cygorek , Erik M. Gauger

libEnsemble is a Python-based toolkit for running dynamic ensembles, developed as part of the DOE Exascale Computing Project. The toolkit utilizes a unique generator--simulator--allocator paradigm, where generators produce input for…

分布式、并行与集群计算 · 计算机科学 2025-05-06 Stephen Hudson , Jeffrey Larson , John-Luke Navarro , Stefan M. Wild

We present ETCetera, a Python library developed for the analysis and synthesis of the sampling behaviour of event triggered control (ETC) systems. In particular, the tool constructs abstractions of the sampling behaviour of given ETC…

系统与控制 · 电气工程与系统科学 2026-02-18 Giannis Delimpaltadakis , Gabriel de A. Gleizer , Ivo van Straalen , Manuel Mazo

Inversions of airborne EM data are often an iterative process, not only requiring that the researcher be able to explore the impact of changing components such as the choice of regularization functional or model parameterization, but also…

地球物理 · 物理学 2022-03-29 Lindsey J. Heagy , Seogi Kang , Rowan Cockett , Douglas Oldenburg

Spatial confounding poses a significant challenge in scientific studies involving spatial data, where unobserved spatial variables can influence both treatment and outcome, possibly leading to spurious associations. To address this problem,…

The concept of ensemble learning offers a promising avenue in learning from data streams under complex environments because it addresses the bias and variance dilemma better than its single model counterpart and features a reconfigurable…

机器学习 · 计算机科学 2019-12-10 Mahardhika Pratama , Witold Pedrycz , Edwin Lughofer

Real-time multimodal inference on resource-constrained edge devices is essential for applications such as autonomous driving, human-computer interaction, and mobile health. However, prior work often overlooks the tight coupling between…

计算机视觉与模式识别 · 计算机科学 2026-03-31 Runxi Huang , Mingxuan Yu , Mingyu Tsoi , Xiaomin Ouyang

For several decades now, Bayesian inference techniques have been applied to theories of particle physics, cosmology and astrophysics to obtain the probability density functions of their free parameters. In this study, we review and compare…

高能物理 - 唯象学 · 物理学 2025-09-03 Joshua Albert , Csaba Balazs , Andrew Fowlie , Will Handley , Nicholas Hunt-Smith , Roberto Ruiz de Austri , Martin White

Since the mid-2000s, there has been a resurrection of interest in modern modifications of fiducial inference. To date, the main computational tool to extract a generalized fiducial distribution is Markov chain Monte Carlo (MCMC). We propose…

统计方法学 · 统计学 2020-07-09 Gang Li , Jan Hannig

The Cloud-Edge continuum enhances application performance by bringing computation closer to data sources. However, it presents considerable challenges in managing resources and determining service placement, as these tasks require…

网络与互联网体系结构 · 计算机科学 2026-01-27 Jacopo Massa , Valerio De Caro , Stefano Forti , Patrizio Dazzi , Davide Bacciu , Antonio Brogi

We propose SemCSE-Multi, a novel unsupervised framework for generating multifaceted embeddings of scientific abstracts, evaluated in the domains of invasion biology and medicine. These embeddings capture distinct, individually specifiable…

计算与语言 · 计算机科学 2026-01-13 Marc Brinner , Sina Zarrieß

Motivation: Driver (epi)genomic alterations underlie the positive selection of cancer subpopulations, which promotes drug resistance and relapse. Even though substantial heterogeneity is witnessed in most cancer types, mutation accumulation…

As data are generated more and more from multiple disparate sources, multiview data sets, where each sample has features in distinct views, have ballooned in recent years. However, no comprehensive package exists that enables…