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f555e1d | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 | results_path="./test" # replace to your results path
batch_size=8
weight_path="checkpoint_best_seed.pt"
TASK="DUDE" # DUDE or PCBA
CUDA_LAUNCH_BLOCKING=1 PYTHONFAULTHANDLER=1 CUDA_VISIBLE_DEVICES="1" python ./unimol/test.py --user-dir ./unimol $data_path "./data" --valid-subset test \
--results-path $results_path \
--num-workers 0 --ddp-backend=c10d --batch-size $batch_size \
--task drugclip --loss in_batch_softmax --arch drugclip \
--fp16 --fp16-init-scale 4 --fp16-scale-window 256 --seed 1 \
--path $weight_path \
--log-interval 100 --log-format simple \
--max-pocket-atoms 511 \
--test-task $TASK \
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