Related papers: aurel: A Python package for automatic relativistic…
This article surveys the Euler calculus - an integral calculus based on Euler characteristic - and its applications to data, sensing, networks, and imaging.
In this paper, we propose a novel flexible optimization pipeline for determining the optimal adsorption sites, named AUGUR (Aware of Uncertainty Graph Unit Regression). Our model combines graph neural networks and Gaussian processes to…
ArchNEMESIS is an open-source Python package developed for the analysis of remote sensing spectroscopic observations of planetary atmospheres. It is based on the widely used NEMESIS radiative transfer and retrieval tool, which has been…
A new deterministic floating-point arithmetic called precision arithmetic is developed to track precision for arithmetic calculations. It uses a novel rounding scheme to avoid excessive rounding error propagation of conventional…
We present PyXtal FF, a package based on Python programming language, for developing machine learning potentials (MLPs). The aim of PyXtal FF is to promote the application of atomistic simulations by providing several choices of structural…
The weighted Euler characteristic transform (WECT) and Euler characteristic function (ECF) have proven to be useful tools in a variety of applications. However, current methods for computing these functions are either not optimized for GPU…
We discuss the application of computer algebra to problems commonly arising in numerical relativity, such as the derivation of 3+1-splits, manipulation of evolution equations and automatic code generation. Particular emphasis is put on…
fgivenx is a Python package for functional posterior plotting, currently used in astronomy, but will be of use to scientists performing any Bayesian analysis which has predictive posteriors that are functions. The source code for fgivenx is…
We present Lenstronomy, a multi-purpose open-source gravitational lens modeling python package. Lenstronomy is able to reconstruct the lens mass and surface brightness distributions of strong lensing systems using forward modelling.…
A novel model of reversible computing, the $\aleph$-calculus, is introduced. It is declarative, reversible-Turing complete, and has a local term-rewriting semantics. Unlike previously demonstrated reversible term-rewriting systems, it does…
Reward learning is a fundamental problem in human-robot interaction to have robots that operate in alignment with what their human user wants. Many preference-based learning algorithms and active querying techniques have been proposed as a…
Abstraction is a fundamental tool for reasoning about complex systems. Program abstraction has been utilized to great effect for analyzing deterministic programs. At the heart of program abstraction is the relationship between a concrete…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
We present GPR_calculator, a package based on Python and C++ programming languages to build an on-the-fly surrogate model using Gaussian Process Regression (GPR) to approximate expensive electronic structure calculations. The key idea is to…
For almost a century, since Bernal\'s attempts at a molecular theory of liquid structure(Bernal [1]), correlation functions have been the bridge to compare theoretical calculations with experimental measurements in the study of disordered…
Information theory, i.e. the mathematical analysis of information and of its processing, has become a tenet of modern science; yet, its use in real-world studies is usually hindered by its computational complexity, the lack of coherent…
This paper describes a novel Python package, named causalgraph, for modeling and saving causal graphs embedded in knowledge graphs. The package has been designed to provide an interface between causal disciplines such as causal discovery…
Programmable arrays of hundreds of Rydberg atoms have recently enabled the exploration of remarkable phenomena in many-body quantum physics. In addition, the development of high-fidelity quantum gates are making them promising architectures…
A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure…
We present the pulsar_spectra software repository, an open-source pulsar flux density catalogue and automated spectral fitting software that finds the best spectral model and produces publication-quality plots. The Python-based software…