Optimizing Training Settings for Explainable Chemprop Model using Layer-Wise Relevance Propagation

This repository contains data for the thesis titled "Optimizing Training Settings for Explainable Chemprop Model Using Layer-Wise Relevance Propagation." Each zip file is associated with 1 target and includes the following: Datasets: All datasets associated with the specified target. Metrics: Evaluations of the model's performance, faithfulness, and correctness. Models: Checkpoints for all models related to the given target. For more details about the study, check this GitHub repo: https://github.com/DinhLongHuynh/lrp_chemprop