Natural sciences | University of Oslo

tmQMg

tmQMg is a dataset of graph representation for neural networks – the natural quantum graph (NatQG), which are based on natural bond orbitals (NBOs) and their second-order perturbation analysis (SOPA). The combined use of NBOs and SOPA was used to build two different types of NatQG graphs: undirected (u-NatQG) and directed (d-NatQG) – both were informed with quantum electronic structure information included in node, edge, and whole-graph attribute vectors. Furthermore, we provide a baseline graph representation utilizing only periodic table properties.

Hannes Kneiding, David Balcells, Hylleraas Centre for Quantum Molecular SciencesDOI : 10.11582/2025.00007License: Creative Commons Attribution-NonCommercial 4.0

2.5 GBBiota

Materials science

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Descriptive

Field	Value
Theme	Biota
Subjects	Natural sciences
Type	dataset
Language	English
Status	COMPLETE
Projects
Dataset Size (MB)	2470.824115
State	active
Last Modified	2025-07-27T06:30:59

Identifiers

Field	Value
Identifier	97c4918a-8dee-447a-967a-d8445bc70c47
Other Identifier/DOI	10.11582/2025.00007

Personnel (first name, last name, organisation, email)

Field	Value
Contact points	Contact point 1 Type person First name Hannes Last name Kneiding Organisation University of Oslo Email hanneskn@uio.no ORCID Name Acronym Contact email Homepage URL ROR
Creators	Creator 1 Type person First name Hannes Last name Kneiding Organisation Universitetet i Oslo Email hanneskn@uio.no ORCID Name Acronym Contact email Homepage URL ROR Creator 2 Type person First name David Last name Balcells Organisation KJEMI Email d.b.badia@kjemi.uio.no ORCID Name Acronym Contact email Homepage URL ROR Creator 3 Type organisation First name Last name Organisation Email ORCID Name Hylleraas Centre for Quantum Molecular Sciences Acronym Contact email post@hylleraas.no Homepage URL ROR
Contributors	Contributor 1 First name Hannes Last name Kneiding Organisation University of Oslo Email hanneskn@uio.no ORCID Type Related Person
Dataset owner	Owner 1 Organisation University of Oslo ROR 01xtthb56
Publisher	NIRD RDA

Constraints

Field	Value
License	CC-BY-NC-4.0
Access Rights	public

Extent

Field	Value
Spatial
Temporal

Reference Dates

Field	Value
Release date	2025-02-02

Field

Value

Release date

2025-02-02

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