| results_path="./test" |
| batch_size=8 |
| weight_path="ckpt/savedirrandom_zinc/checkpoint_best_seed-1.pt" |
| SAVE_DIR="./motivation_analysis_1/sampled_subset/" |
|
|
| CUDA_VISIBLE_DEVICES="0" python ./unimol/encode_ligand_atom.py --user-dir ./unimol $data_path "./data" --valid-subset test \ |
| --results-path $results_path \ |
| --num-workers 8 --ddp-backend=c10d --batch-size $batch_size \ |
| --task drugclip --loss in_batch_softmax --arch drugclip \ |
| --max-pocket-atoms 256 \ |
| --fp16 --fp16-init-scale 4 --fp16-scale-window 256 --seed 1 \ |
| --path $weight_path \ |
| --log-interval 100 --log-format simple \ |
| --save-dir $SAVE_DIR \ |
