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Array programming with NumPy

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TLDR
In this paper, the authors review how a few fundamental array concepts lead to a simple and powerful programming paradigm for organizing, exploring and analysing scientific data, and their evolution into a flexible interoperability layer between increasingly specialized computational libraries is discussed.
Abstract
Array programming provides a powerful, compact and expressive syntax for accessing, manipulating and operating on data in vectors, matrices and higher-dimensional arrays. NumPy is the primary array programming library for the Python language. It has an essential role in research analysis pipelines in fields as diverse as physics, chemistry, astronomy, geoscience, biology, psychology, materials science, engineering, finance and economics. For example, in astronomy, NumPy was an important part of the software stack used in the discovery of gravitational waves1 and in the first imaging of a black hole2. Here we review how a few fundamental array concepts lead to a simple and powerful programming paradigm for organizing, exploring and analysing scientific data. NumPy is the foundation upon which the scientific Python ecosystem is constructed. It is so pervasive that several projects, targeting audiences with specialized needs, have developed their own NumPy-like interfaces and array objects. Owing to its central position in the ecosystem, NumPy increasingly acts as an interoperability layer between such array computation libraries and, together with its application programming interface (API), provides a flexible framework to support the next decade of scientific and industrial analysis. NumPy is the primary array programming library for Python; here its fundamental concepts are reviewed and its evolution into a flexible interoperability layer between increasingly specialized computational libraries is discussed.

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Journal ArticleDOI

Learning protein-ligand binding affinity with atomic environment vectors

TL;DR: In this paper, the authors explore the use of atomic environment vectors and feed-forward neural networks, the building blocks of several neural network potentials, for the prediction of protein-ligand binding affinity, which is shown to perform as well or better than other state-of-the-art scoring functions on binding affinity prediction, with an RMSE of 1.22 pK units and a Pearson's correlation coefficient of 0.83.
Journal ArticleDOI

OUP accepted manuscript

TL;DR: In this article , the authors investigate different deep learning methods for obtaining photo-z estimates directly from images, comparing these with traditional machine learning algorithms which make use of magnitudes retrieved through photometry.
Journal ArticleDOI

Frequentist versus Bayesian analyses: Cross-correlation as an approximate sufficient statistic for LIGO-Virgo stochastic background searches

TL;DR: This work shows that the frequency integrand of the cross-correlation statistic and its variance are approximate sufficient statistics for ground-based searches for stochastic gravitational-wave backgrounds and closes a gap in the LIGO-Virgo literature.
Book ChapterDOI

ranx: A Blazing-Fast Python Library for Ranking Evaluation and Comparison

Elias Bassani
TL;DR: An efficiency comparison between ranx (using different number of threads) and pytrec_eval (pytrec) [2], a Python interface to trec_eval [4]; the comparison was conducted with synthe c data.
Journal ArticleDOI

The challenge of simultaneously matching the observed diversity of chemical abundance patterns in cosmological hydrodynamical simulations

TL;DR: In this article, the authors present a new, flexible, time resolved chemical enrichment model for cosmological simulations, which allows to easily change a number of stellar physics parameters such as the shape of the initial mass function (IMF), stellar lifetimes, chemical yields or SN Ia delay times.
References
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Journal Article

Scikit-learn: Machine Learning in Python

TL;DR: Scikit-learn is a Python module integrating a wide range of state-of-the-art machine learning algorithms for medium-scale supervised and unsupervised problems, focusing on bringing machine learning to non-specialists using a general-purpose high-level language.
Journal ArticleDOI

Matplotlib: A 2D Graphics Environment

TL;DR: Matplotlib is a 2D graphics package used for Python for application development, interactive scripting, and publication-quality image generation across user interfaces and operating systems.
Journal ArticleDOI

SciPy 1.0--Fundamental Algorithms for Scientific Computing in Python

TL;DR: SciPy as discussed by the authors is an open source scientific computing library for the Python programming language, which includes functionality spanning clustering, Fourier transforms, integration, interpolation, file I/O, linear algebra, image processing, orthogonal distance regression, minimization algorithms, signal processing, sparse matrix handling, computational geometry, and statistics.
Proceedings ArticleDOI

TensorFlow: a system for large-scale machine learning

TL;DR: TensorFlow as mentioned in this paper is a machine learning system that operates at large scale and in heterogeneous environments, using dataflow graphs to represent computation, shared state, and the operations that mutate that state.
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