Table · dataset · 2022
graphs-datasets/MD17-benzene
Listed in Hugging Face Datasets
Dataset Card for benzene Dataset
Description
Summary
The benzene dataset is molecular dynamics (MD) dataset. The total energy and force labels for each dataset were computed using the PBE+vdW-TS electronic structure method. All geometries are in Angstrom, energies and forces are given in kcal/mol and kcal/mol/A respectively.
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Supported Tasks and Leaderboards benzene should be used for organic molecular property prediction, a regression task on 1 property. The score used is… See the full description on the dataset page: huggingface.co/datasets/graphs-datasets/MD17-benzene.
Links
Where it is published
- Hugging Face dataset page huggingface.co/datasets/graphs-datasets/MD17-benzene ↗
landing page · from Hugging Face
Documentation and papers
- arXiv:2007.08663 arxiv.org/abs/2007.08663 ↗
publication · from Hugging Face
Catalogue records · 1
- Hub API huggingface.co/api/datasets/graphs-datasets/MD17-benzene ↗
metadata API · from Hugging Face
Topics
- Stated by source
- graph ml
- From keywords
- Computer Science & AI
Provenance · 1 source records, 8 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Hugging Face Datasets | graphs-datasets/MD17-benzene | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · Hugging Face | connector:huggingface@1.0.0 | /gated |
| concepts[field].local:field:computer-science-ai | mapping · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[task].hf_task:graph-ml | source · Hugging Face | connector:huggingface@1.0.0 | /tags[task_categories:*] |
| created_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| description | source · Hugging Face | connector:huggingface@1.0.0 | /description |
| publication_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| title | source · Hugging Face | connector:huggingface@1.0.0 | /id |
| updated_date | source · Hugging Face | connector:huggingface@1.0.0 |