pyg-team/pytorch_geometric

Add QM7-X dataset

Open

#6,115 opened on Dec 1, 2022

View on GitHubContributor guide
 (3 comments) (0 reactions) (1 assignee)Python (3,514 forks)batch import
1 - Priority P1datasetfeaturehelp wanted

Repository metrics

Stars
 (19,985 stars)
PR merge metrics
 (PR metrics pending)

Description

🚀 The feature, motivation and pitch

Would it be possible to include the QM7-X dataset to the list of PyG datasets?

Data is available on Zenodo https://zenodo.org/record/3905361 Processing code available in qchem

Contributor guide

Research direction
Review existing dataset implementations in PyG, then adapt the processing code from the qchem library (line 640) for the QM7 X dataset from Zenodo.
Tech stack
pythonpytorch
Domain
data
Issue type
Feature
DifficultyEstimated implementation difficulty for a new contributor, from 1 for very small changes to 5 for expert-level work.
2
Estimated timeA rough time range for an experienced contributor to investigate, implement, test, and prepare a pull request.
Half day
Activity statusHow available the issue appears right now: fresh, active, stale, blocked, or waiting on maintainer input.
Active
ClarityHow clearly the issue explains the expected change, acceptance criteria, and next step.
Mostly clear
Prerequisites
GitPython
Newbie friendlinessA 1-100 score estimating how approachable this issue is for first-time contributors.
75