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ECNet

ECNet: Large scale machine learning projects for fuel property prediction - Published in JOSS (2017)

https://github.com/ecrl/ecnet

Science Score: 54.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ✓
    Academic publication links
    Links to: joss.theoj.org
  • ✓
    Committers with academic emails
    1 of 5 committers (20.0%) from academic institutions
  • ✓
    Institutional organization owner
    Organization ecrl has institutional domain (sites.uml.edu)
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (17.8%) to scientific vocabulary

Keywords

cetane-number computational-chemistry fuel-property-prediction machine-learning neural-network pytorch qspr

Keywords from Contributors

artificial-bee-colony feature-tuning hyperparameter-optimization

Scientific Fields

Artificial Intelligence and Machine Learning Computer Science - 31% confidence
Last synced: 4 months ago · JSON representation

Repository

QSPR-based machine learning for fuel property prediction

Basic Info
  • Host: GitHub
  • Owner: ecrl
  • License: mit
  • Language: Python
  • Default Branch: master
  • Homepage:
  • Size: 163 MB
Statistics
  • Stars: 18
  • Watchers: 4
  • Forks: 7
  • Open Issues: 1
  • Releases: 36
Topics
cetane-number computational-chemistry fuel-property-prediction machine-learning neural-network pytorch qspr
Created over 8 years ago · Last pushed over 1 year ago
Metadata Files
Readme License

README.md

UML Energy & Combustion Research Laboratory

ECNet: machine learning models for fuel property prediction

GitHub version PyPI version status GitHub license Documentation Status

ECNet is an open source Python package for creating machine learning models to predict fuel properties. ECNet comes bundled with a variety of fuel property datasets, including cetane number, yield sooting index, and research/motor octane number. ECNet was built using the PyTorch library, allowing easy implementation of our models in your existing ML pipelines.

ECNet leverages QSPR descriptors for use as input variables, specifically PaDEL-Descriptor and alvaDesc. Using alvaDesc requires a valid license.

Future plans for ECNet include: - Implementating RDKit to train using molecular fingerprints - Leveraging additional QSPR-generation software packages (e.g. Mordred) - A graphical user interface

Installation and Usage

Please refer to our documentation page for installation instructions and full API documentation. You can also view some example scripts we put together.

Contributing, Reporting Issues, and Other Support:

To contribute to ECNet, make a pull request. Contributions should include tests for new features added, as well as extensive documentation.

To report problems with the software or feature requests, file an issue. When reporting problems, include information such as error messages, your OS/environment and Python version.

For additional support/questions, contact Travis Kessler (TravisKessler@student.uml.edu) and/or John Hunter Mack (HunterMack@uml.edu).

Owner

  • Name: UMass Lowell Energy and Combustion Research Laboratory
  • Login: ecrl
  • Kind: organization
  • Email: hunter_mack@uml.edu
  • Location: Lowell, MA

Open source software used to further alternative fuel research

GitHub Events

Total
  • Watch event: 2
Last Year
  • Watch event: 2

Committers

Last synced: 5 months ago

All Time
  • Total Commits: 829
  • Total Committers: 5
  • Avg Commits per committer: 165.8
  • Development Distribution Score (DDS): 0.189
Past Year
  • Commits: 2
  • Committers: 1
  • Avg Commits per committer: 2.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Travis Kessler t****r@g****m 672
Kessler T****r@s****u 89
Hernan Romer n****3@g****m 66
Kristian Rother k****r@a****u 1
Arfon Smith a****n 1
Committer Domains (Top 20 + Academic)
academis.eu: 1 student.uml.edu: 1

Issues and Pull Requests

Last synced: 4 months ago

All Time
  • Total issues: 7
  • Total pull requests: 48
  • Average time to close issues: 8 days
  • Average time to close pull requests: 2 days
  • Total issue authors: 2
  • Total pull request authors: 6
  • Average comments per issue: 1.86
  • Average comments per pull request: 0.29
  • Merged pull requests: 39
  • Bot issues: 0
  • Bot pull requests: 4
Past Year
  • Issues: 0
  • Pull requests: 1
  • Average time to close issues: N/A
  • Average time to close pull requests: 1 minute
  • Issue authors: 0
  • Pull request authors: 1
  • Average comments per issue: 0
  • Average comments per pull request: 0.0
  • Merged pull requests: 1
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • krother (5)
  • hgromer (2)
Pull Request Authors
  • tjkessler (37)
  • dependabot[bot] (6)
  • hgromer (5)
  • arfon (1)
  • krother (1)
  • sanskriti-s (1)
Top Labels
Issue Labels
bug (1) question (1)
Pull Request Labels
enhancement (10) dependencies (8) documentation (5) bug (4) refactor (2)

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 134 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 1
  • Total versions: 49
  • Total maintainers: 2
pypi.org: ecnet

Fuel property prediction using QSPR descriptors

  • Versions: 49
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 134 Last month
Rankings
Dependent packages count: 10.1%
Forks count: 13.3%
Stargazers count: 15.2%
Average: 16.1%
Downloads: 20.2%
Dependent repos count: 21.6%
Maintainers (2)
tjkessler hgromer
Last synced: 4 months ago

Dependencies

docs/requirements.txt pypi
  • mkdocs-material *
  • mkdocstrings *
.github/workflows/publish_to_pypi.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v3 composite
  • pypa/gh-action-pypi-publish 27b31702a0e7fc50959f5ad993c78deac1bdfc29 composite
.github/workflows/run_tests.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v3 composite
  • pavelzw/pytest-action v2 composite
pyproject.toml pypi
  • alvadescpy ==0.1.3
  • ecabc ==3.0.1
  • padelpy ==0.1.16
  • scikit-learn ==1.5.1
  • torch ==2.4.0