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Analysis of institutional authors

Mori-Sanchez, PAuthor
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Article

Pushing the frontiers of density functionals by solving the fractional electron problem

Publicated to:SCIENCE. 374 (6573): 1385-+ - 2021-12-10 374(6573), DOI: 10.1126/science.abj6511

Authors: Kirkpatrick, James; McMorrow, Brendan; Turban, David H. P.; Gaunt, Alexander L.; Spencer, James S.; Matthews, Alexander G. D. G.; Obika, Annette; Thiry, Louis; Fortunato, Meire; Pfau, David; Castellanos, Lara Roman; Petersen, Stig; Nelson, Alexander W. R.; Kohli, Pushmeet; Mori-Sanchez, Paula; Hassabis, Demis; Cohen, Aron J.;

Affiliations

DeepMind, 6 Pancras Sq, London N1C 4AG, England - Author
Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany - Author
PSL Univ, Dept Informat, CNRS, ENS, Paris, France - Author
UAM, Dept Quim, Madrid 28049, Spain - Author
UAM, IFIMAC, Madrid 28049, Spain - Author
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Abstract

Density functional theory describes matter at the quantum level, but all popular approximations suffer from systematic errors that arise from the violation of mathematical properties of the exact functional. We overcame this fundamental limitation by training a neural network on molecular data and on fictitious systems with fractional charge and spin. The resulting functional, DM21 (DeepMind 21), correctly describes typical examples of artificial charge delocalization and strong correlation and performs better than traditional functionals on thorough benchmarks for main-group atoms and molecules. DM21 accurately models complex systems such as hydrogen chains, charged DNA base pairs, and diradical transition states. More crucially for the field, because our methodology relies on data and constraints, which are continually improving, it represents a viable pathway toward the exact universal functional.

Keywords
Atomization energiesDftGeneralized gradient approximationHybridKineticsMain-group thermochemistryMechanismsNoncovalent interactionsOptimizationStepwise

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal SCIENCE due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2021, it was in position 2/74, thus managing to position itself as a Q1 (Primer Cuartil), in the category Multidisciplinary Sciences. Notably, the journal is positioned above the 90th percentile.

This publication has been distinguished as a “Highly Cited Paper” by the agencies WoS (ESI, Clarivate) and ESI (Clarivate), meaning that it ranks within the top 1% of the most cited articles in its thematic field during the year of its publication. In terms of the observed impact of the contribution, this work is considered one of the most influential worldwide, as it is recognized as highly cited. (source consulted: ESI Nov 14, 2024)

And this is evidenced by the extremely high normalized impacts through some of the main indicators of this type, which, although dynamic over time and dependent on the set of average global citations at the time of calculation, already indicate that they are well above the average in different agencies:

  • Normalization of citations relative to the expected citation rate (ESI) by the Clarivate agency: 14.68 (source consulted: ESI Nov 14, 2024)
  • Weighted Average of Normalized Impact by the Scopus agency: 58.78 (source consulted: FECYT Feb 2024)
  • Field Citation Ratio (FCR) from Dimensions: 33.28 (source consulted: Dimensions May 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-05-19, the following number of citations:

  • WoS: 203
  • Scopus: 241
  • Google Scholar: 264
  • OpenCitations: 206
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 2025-05-19:

  • 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: 514.
  • 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: 513 (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: 412.134.
  • The number of mentions on the social network Facebook: 1 (Altmetric).
  • The number of mentions on the social network X (formerly Twitter): 374 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: France; Germany; United Kingdom.