ArticleACS omega2022
Screening toward the Development of Fingerprints of Atomic Environments Using Bond-Orientational Order Parameters.
Article in ACS omega, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
0 citing papers in PubMed, 3 citations in OpenAlex.
No citing paper in PubMed yet.
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A combination of atomic numbers and bond-orientational order parameters is considered a candidate for a simple representation that involves information on both the atomic species and their positional relation. The 504 candidates are applied as the fingerprint of the molecules stored in QM9, a data set of computed geometric, energetic, electronic, and thermodynamic properties for 133 885 stable small organic molecules made up of carbon, hydrogen, oxygen, nitrogen, and fluorine atoms. To screen the fingerprints, a regression analysis of the atomic charges given by Open Babel was performed by supervised machine learning. The regression results indicate that the 60 fingerprints successfully estimate Open Babel charges. The results of the dipole moments, an example of a property expressed by charge and position, also had a high accuracy in comparison with the values computed from Open Babel charges. Therefore, the screened 60 fingerprints have the potential to precisely describe the chemical and structural information on the atomic environment of molecules.
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Registered trials
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