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Analysis of institutional authors

Cuevas-Zuviría BAuthor

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December 5, 2022
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Learning electron densities

Publicated to: Quantum Chemistry in the Age of Machine Learning. 431-451 - 2022-01-01 (), DOI: 10.1016/B978-0-323-90049-2.00022-6

Authors:

Cuevas-Zuviría B
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Affiliations

University of Wisconsin-Madison , Universidad Politécnica de Madrid - Author

Abstract

Electron positions are intrinsically probabilistic. The electron density function (ρ(r)) condensates the information of the wave function into a three-dimensional representation of the probabilities of finding a charge in a region of space. Its machine learning prediction opens the gates of physically motivated quantum mechanics–machine learning, given that it grants access to many different aspects of molecular systems. In this chapter, we will explore some of the fundamental theoretical concepts of electron density, the foundations of the methods developed in the literature, some insights about how to calculate and integrate the electron density, a study case around the training of an A3MDnet model for the prediction of sugar's electron density, and the inference of electron density using DeepDFT.
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Keywords

Computational chemistryElectron densityMachine learningPhysical motivationTensorial properties

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

Esta aportación ha sido publicada por la editorial Elsevier according to the SPI Ranking, it has become a reference in its field. In the year of publication of the work, 2022-01-01, es considerada como de las mejores posicionadas, concretamente el Q1.

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Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2026-04-09:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 8.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 9 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 24.
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Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: United States of America.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (CUEVAS ZUVIRIA, BRUNO EMILIO) and Last Author (CUEVAS ZUVIRIA, BRUNO EMILIO).

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