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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…

Machine Learning · Statistics 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…

Computational Physics · Physics 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…

Computation · Statistics 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…

Neural and Evolutionary Computing · Computer Science 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…

Logic in Computer Science · Computer Science 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…

Quantum Physics · Physics 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…

Distributed, Parallel, and Cluster Computing · Computer Science 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…

Systems and Control · Electrical Eng. & Systems 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…

Geophysics · Physics 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,…

Machine Learning · Computer Science 2024-12-04 Mauricio Tec , Ana Trisovic , Michelle Audirac , Sophie Woodward , Jie Kate Hu , Naeem Khoshnevis , Francesca Dominici

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…

Machine Learning · Computer Science 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…

Computer Vision and Pattern Recognition · Computer Science 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…

High Energy Physics - Phenomenology · Physics 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…

Methodology · Statistics 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…

Networking and Internet Architecture · Computer Science 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…

Computation and Language · Computer Science 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…

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