foundry-models

Experimental machine learning models to predict properties of organic molecules.

Created by myself (James Ma) and Sahas Gelli over the summer of 2021 under the supervision of Professor Dane Morgan.

Installation

Creating a conda environment and installing all the dependencies there is highly recommended. Some packages may need to be installed via pip.

conda create -c conda-forge -n foundry rdkit

To activate the environment, run

conda activate foundry

If this doesn't work, try

cd [anaconda folder]/bin
source activate foundry

For Windows users:

activate foundry

Installing packages:

pip install numpy
conda install -c conda-forge dscribe
conda install -c conda-forge ase
pip install -U scikit-learn
conda install -c conda-forge matplotlib

Usage

Run Jupyter notebook:

cd foundry-models/models/notebooks
jupyter notebook

Credits

Feature Optimization for Atomistic Machine Learning Yields A Data-Driven Michael J. Willatt, F ́elix Musil, Michele Ceriotti Laboratory of Computational Science and Modeling