--- a
+++ b/test.sh
@@ -0,0 +1,15 @@
+results_path="./test"  # replace to your results path
+batch_size=8
+weight_path="checkpoint_best.pt"
+
+TASK="PCBA" # DUDE or PCBA
+
+CUDA_VISIBLE_DEVICES="1" python ./unimol/test.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  \
+       --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 \
\ No newline at end of file