Related papers: EOS -- A Software for Flavor Physics Phenomenology
Open source software (OSS), playing an increasingly critical role nowadays, has been commonly adopted and integrated in various software products. For many practitioners, selecting and adopting suitable OSS can help them greatly. Though…
The lack of scientific openness is identified as one of the key challenges of computational reproducibility. In addition to Open Data, Free and Open-source Software (FOSS) and Open Hardware (OH) can address this challenge by introducing…
Accurate exploration of protein conformational ensembles is essential for uncovering function but remains hard because molecular-dynamics (MD) simulations suffer from high computational costs and energy-barrier trapping. This paper presents…
In this work, we present OL\'E, a new online learning emulator for use in cosmological inference. The emulator relies on Gaussian Processes and Principal Component Analysis for efficient data compression and fast evaluation. Moreover, OL\'E…
The metastable region of binary mixtures is examined with the PC-SAFT equa-tion of state (EOS) and compared to molecular simulations. The studied mixtures are Methane + Ethane, Methanol + Ethanol, Carbon Dioxide + Toluene, Carbon Dioxide +…
We introduce an open source python framework named PHS - Parallel Hyperparameter Search to enable hyperparameter optimization on numerous compute instances of any arbitrary python function. This is achieved with minimal modifications inside…
Graph transformation approaches have been successfully used to analyse and design chemical and biological systems. Here we build on top of a DPO framework, in which molecules are modelled as typed attributed graphs and chemical reactions…
Ru and Rh are interesting cases for comparing equations of state (EOS), because most general purpose EOS are semi-empirical, relying heavily on shock data, and none has been reported for Ru. EOS were calculated for both elements using…
This article focuses on the application of model development and opening the source code available and implemented by the Free Software and Open Source FLOSS to the instructional and teaching has both mathematics and computer by the…
NIMS-OS (NIMS Orchestration System) is a Python library created to realize a closed loop of robotic experiments and artificial intelligence (AI) without human intervention for automated materials exploration. It uses various combinations of…
Observing system uncertainty experiments (OSUEs) have been recently proposed as a cost-effective way to perform probabilistic assessment of retrievals for NASA's Orbiting Carbon Observatory-2 (OCO-2) mission. One important component in the…
Elegant Objects (EO) is a programming language based on ideas of pure objects and the Decorator pattern. Bugayenko has suggested it as an intermediate representation for object-oriented programs. This paper presents a version of dynamic…
Parametric equations of state (EoSs) provide an important tool for systematically studying EoS effects in neutron star merger simulations. In this work, we perform a numerical validation of the M*-framework for parametrically calculating…
Impacts between planetary-sized bodies can explain the origin of satellites orbiting large ($R>500$~km) trans-Neptunian objects. Their water rich composition, along with the complex phase diagram of water, make it important to accurately…
This article presents an innovative open-source software named ModelFLOWs-app, written in Python, which has been created and tested to generate precise and robust hybrid reduced order models (ROMs) fully data-driven. By integrating modal…
Ordinary differential equations (ODEs) are foundational in modeling intricate dynamics across a gamut of scientific disciplines. Yet, a possibility to represent a single phenomenon through multiple ODE models, driven by different…
We discuss certain basic features of the equation-free (EF) approach to modeling and computation for complex/multiscale systems. We focus on links between the equation-free approach and tools from systems and control theory (design of…
In recent years, due to a higher demand for portable devices, which provide restricted amounts of processing capacity and battery power, the need for energy and time efficient hard- and software solutions has increased. Preliminary…
The focus of the tool FTOS is to alleviate designers' burden by offering code generation for non-functional aspects including fault-tolerance mechanisms. One crucial aspect in this context is to ensure that user-selected mechanisms for the…
We propose a new Bayesian framework to infer the neutron star equation of state (EOS) from mass and radius observations and neutron matter theory by defining priors that directly parameterize mass-radius space instead of pressure-energy…