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 BalcellsDOI : 10.11582/2025.5if4m3y3License: Creative Commons Attribution 4.0

2.3 GBBiota

Machine LearningMaterials ScienceQuantum ChemistryTransition Metal Complex

Download Metadata

Descriptive

Field	Value
Theme	Biota
Subjects	Natural sciences
Type	dataset
Language	English
Status	COMPLETE
Projects
Dataset Size (MB)	2285.339298
State	active
Last Modified	2025-11-11T16:14:31

Identifiers

Field	Value
Identifier	4f94f626-b18c-458c-946f-d7052bb05982
Other Identifier/DOI	10.11582/2025.5if4m3y3

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

Field	Value
Contact points
Creators	Creator 1 Type person First name Hannes Last name Kneiding Organisation University of Oslo Email hanneskn@uio.no ORCID 0000-0002-6799-3129 Name Acronym Contact email Homepage URL ROR Creator 2 Type person First name David Last name Balcells Organisation University of Oslo Email david.balcells@kjemi.uio.no ORCID 0000-0002-3389-0543 Name Acronym Contact email Homepage URL ROR
Contributors
Dataset owner	Owner 1 Organisation University of Oslo ROR 01xtthb56
Publisher	NIRD RDA

Constraints

Field	Value
License	CC-BY-4.0
Access Rights	public

Extent

Field	Value
Spatial
Temporal

Reference Dates

Field	Value
Release date	2025-11-04T15:03:14.268857

Field

Value

Release date

2025-11-04T15:03:14.268857

Related URLs

Field	Value
Related Resources