data_path='./molecular_property_prediction'  # replace to your data path
results_path='./infer_bbbp'  # replace to your results path
weight_path='./save_finetune_bbbp/checkpoint_best.pt'  # replace to your ckpt path
batch_size=32
task_name='bbbp' # data folder name 
task_num=2
loss_func="finetune_cross_entropy"
dict_name='dict.txt'
conf_size=11
only_polar=0

CUDA_VISIBLE_DEVICES="0" python ./unimol/infer.py --user-dir ./unimol $data_path --task-name $task_name --valid-subset test \
       --results-path $results_path \
       --num-workers 4 --ddp-backend=c10d --batch-size $batch_size \
       --task mol_finetune --loss $loss_func --arch unimol_base \
       --classification-head-name $task_name --num-classes $task_num \
       --dict-name $dict_name --conf-size $conf_size \
       --only-polar $only_polar  \
       --path $weight_path  \
       --fp16 --fp16-init-scale 4 --fp16-scale-window 256 \
       --log-interval 50 --log-format simple 