README.md

This folder contains benchmark model configurations referenced in the paper.

Overview:

• layer_type_sweep/*: experimenting with different parent/receptor typing schemes
• voxelation_sweep/*: experimenting with different voxelation types and atomic influence radii
• final.json: final production model

You can train new models using these configurations with the train.py script:

python train.py \
    --save_path=/path/to/model \
    --wandb_project=my_project \
    --configuration=./configurations/model.json

Note: these configuration files assume the working directory is the leadopt base directory and that the data directory is accessible at ./data.