Table · dataset · 2022
graphs-datasets/MD17-naphthalene
Listed in Hugging Face Datasets
Dataset Card for naphthalene Dataset
Description
Summary
The naphthalene dataset is a 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.
Read the rest (1 more)
Supported Tasks and Leaderboards naphthalene should be used for organic molecular property prediction, a regression task on 1 property. The… See the full description on the dataset page: huggingface.co/datasets/graphs-datasets/MD17-naphthalene.
Links
Where it is published
- Hugging Face dataset page huggingface.co/datasets/graphs-datasets/MD17-naphthalene ↗
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-naphthalene ↗
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-naphthalene | 13 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 |