Skip to content

v1.0.1

Choose a tag to compare

View all tags
@cmwoodley cmwoodley released this 20 Jun 13:22
· 23 commits to master since this release
v1.0.1
fea5d4e
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode.

Initial release of our models for the prediction of rheological properties of gels from SMILES strings of their parent low molecular weight gelators (LMWG). The models were built using the Bayesian Additive Regression Trees (BART) algorithm.

This repository contains:

  • Dataset used to build the predictive models
  • Scripts to train the model locally
  • Example notebook for the local prediction of rheological properties from LMWG SMILES
  • Google colab implementation of our predictive models for the prediction of rheological properties
Assets 2
Loading