copolymer_informatics

Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks

https://github.com/ramprasad-group/copolymer_informatics

Science Score: 62.0%

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

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CITATION.cff file
Found CITATION.cff file
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codemeta.json file
Found codemeta.json file
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.zenodo.json file
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DOI references
Found 2 DOI reference(s) in README
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Academic publication links
Links to: arxiv.org
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Academic email domains
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Institutional organization owner
Organization ramprasad-group has institutional domain (ramprasad.mse.gatech.edu)
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JOSS paper metadata
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Scientific vocabulary similarity
Low similarity (6.7%) to scientific vocabulary

Last synced: 9 months ago · JSON representation ·

Repository

Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks

Basic Info

Host: GitHub
Owner: Ramprasad-Group
License: other
Language: Jupyter Notebook
Default Branch: main
Size: 41 KB

Statistics

Stars: 12
Watchers: 1
Forks: 5
Open Issues: 1
Releases: 0

Created about 5 years ago · Last pushed almost 2 years ago

Metadata Files

Readme License Citation

Copolymer informatics with multi-task neural networks

IMPORTANT NOTE: The code and data shared here is available for academic non-commercial use only

This is the code for the paper "Copolymer Informatics with Multitask Deep Neural Networks" published at Macromolecules (or Arxiv). It has two notebooks: The cross-validation models are trained in cv_model.ipynb and the meta learner is training in meta_learner.ipynb. The meta learner is deployed at https://polymergenome.org.

Install

Poetry must be installed

bash curl -sSL https://raw.githubusercontent.com/python-poetry/poetry/master/get-poetry.py | python

Clone project (SSH key must be added to your GitHub settings) bash git clone git@github.com:Ramprasad-Group/copolymer_informatics.git cd copolymer_informatics
Install environment

bash poetry config virtualenvs.in-project true poetry install

How to use

Make sure the correct environment is selected and the library path is set.

cv_model.ipynb - Train the cross-validation models

meta_learner.ipynb - Train the meta learner

Owner

Name: Ramprasad Group
Login: Ramprasad-Group
Kind: organization
Location: Atlanta, Georgia, USA

Website: http://ramprasad.mse.gatech.edu/
Repositories: 9
Profile: https://github.com/Ramprasad-Group

We develop and utilize computational and data-driven tools to aid materials design

Citation (CITATION.md)

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Kuenneth"
  given-names: "Christopher"
  orcid: "https://orcid.org/0000-0002-6958-4679"
- family-names: "Schertzer"
  given-names: "William"
- family-names: "Ramprasad"
  given-names: "Rampi"
  orcid: "https://orcid.org/0000-0003-4630-1565"
title: "Copolymer Informatics with Multitask Deep Neural Networks"
doi: 10.1021/acs.macromol.1c00728
url: "https://github.com/Ramprasad-Group/multi_task_copolymer"
preferred-citation:
  type: article
  authors:
  - family-names: "Kuenneth"
    given-names: "Christopher"
    orcid: "https://orcid.org/0000-0002-6958-4679"
  - family-names: "Schertzer"
    given-names: "William"
  - family-names: "Ramprasad"
    given-names: "Rampi"
    orcid: "https://orcid.org/0000-0003-4630-1565"
  doi: "10.1021/acs.macromol.1c00728"
  journal: "Macromolecules"
  start: 5957 # First page number
  end: 5961 # Last page number
  title: "Copolymer Informatics with Multitask Deep Neural Networks"
  volume: 54
  year: 2021

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