Chemprop Workshop - ACS Fall 2023

Presenters: Kevin P. Greenman, Haoyang (Oscar) Wu, and William H. Green

This repo contains the slides, notebooks, and datasets for our Chemprop workshop at the ACS Fall 2023 conference. This workshop was part of the CATL open-source software workshop series at the conference.

Workshop Agenda

1. Presentation (slides)
2. Interactive demo (colab)
3. Interactive exercises (colab, colab solution key)

Datasets

The CSV files in data/ are used in the interactive exercises notebook and are sourced from several recent datasets published by our group:

CombiSolu-Exp.csv: @article{vermeire2022predicting, title={Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures}, author={Vermeire, Florence H and Chung, Yunsie and Green, William H}, journal={Journal of the American Chemical Society}, volume={144}, number={24}, pages={10785--10797}, year={2022}, publisher={ACS Publications} } @dataset{vermeire_florence_2022_5970538, author = {Vermeire, Florence and Chung, Yunsie and Green, William}, title = {{SolProp Dataset for: Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures}}, month = jul, year = 2022, publisher = {Zenodo}, version = {v1.2.}, doi = {10.1021/jacs.2c01768}, url = {https://doi.org/10.1021/jacs.2c01768} }

critprop_data_only_smiles_mean_value_expt.csv: @article{biswas2023predicting, title={Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning}, author={Biswas, Sayandeep and Chung, Yunsie and Ramirez, Josephine and Wu, Haoyang and Green, William H}, journal={Journal of Chemical Information and Modeling}, year={2023}, publisher={ACS Publications} } @dataset{biswas_sayandeep_2023_8072892, author = {Biswas, Sayandeep and Chung, Yunsie and Ramirez, Josephine and Wu, Haoyang and Green, William}, title = {{Data sets and machine learning models for: Predicting critical properties and acentric factor of fluids using multi-task machine learning}}, month = apr, year = 2023, publisher = {Zenodo}, version = {1.1.0}, doi = {10.5281/zenodo.8072892}, url = {https://doi.org/10.5281/zenodo.8072892} }

wb97xd3.csv (modified by concatenating the reactant and product SMILES columns with ">>" in between, and retaining only the reaction SMILES and dE0 property column): @article{spiekermann2022high, title={High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions}, author={Spiekermann, Kevin and Pattanaik, Lagnajit and Green, William H}, journal={Scientific Data}, volume={9}, number={1}, pages={417}, year={2022}, publisher={Nature Publishing Group UK London} } @dataset{spiekermann_kevin_2022_6618262, author = {Spiekermann, Kevin and Pattanaik, Lagnajit and Green, William H.}, title = {{High Accuracy Barrier Heights, Enthalpies, and Rate Coefficients for Chemical Reactions}}, month = apr, year = 2022, note = {{v1.0.1 adds InChI strings for the reactant and product}}, publisher = {Zenodo}, version = {v1.0.1}, doi = {10.5281/zenodo.6618262}, url = {https://doi.org/10.5281/zenodo.6618262} }