This folder contains benchmark model configurations referenced in the paper.
Overview:
layer_type_sweep/*
: experimenting with different parent/receptor typing schemesvoxelation_sweep/*
: experimenting with different voxelation types and atomic influence radiifinal.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
.