|
|
|
|
| data_path="data/train_no_test_af" |
|
|
| param_dir="hingeloss_lmdba1.5_seed42" |
| save_dir="ckpt/savedir${param_dir}" |
|
|
| tmp_save_dir="ckpt/tmp/tmp_save_dir${param_dir}" |
| tsb_dir="ckpt/tsb/tsb_dir${param_dir}" |
|
|
| n_gpu=1 |
| MASTER_PORT=10055 |
| finetune_mol_model="unimol/ckp/mol_pre_no_h_220816.pt" |
| finetune_pocket_model="unimol/ckp/pocket_pre_220816.pt" |
|
|
|
|
| batch_size=48 |
| batch_size_valid=64 |
| epoch=200 |
| dropout=0.0 |
| warmup=0.06 |
| update_freq=4 |
| dist_threshold=8.0 |
| recycling=3 |
| lr=1e-3 |
|
|
| export NCCL_ASYNC_ERROR_HANDLING=1 |
| export OMP_NUM_THREADS=1 |
| CUDA_VISIBLE_DEVICES="0" $(which unicore-train) $data_path --user-dir ./unimol --train-subset train --valid-subset valid \ |
| --num-workers 0 --ddp-backend=c10d \ |
| --task drugclip --loss in_batch_softmax_hinge --arch drugclip \ |
| --max-pocket-atoms 256 \ |
| --optimizer adam --adam-betas "(0.9, 0.999)" --adam-eps 1e-8 --clip-norm 1.0 \ |
| --lr-scheduler polynomial_decay --lr $lr --warmup-ratio $warmup --max-epoch $epoch --batch-size $batch_size --batch-size-valid $batch_size_valid \ |
| --fp16 --fp16-init-scale 4 --fp16-scale-window 256 --update-freq $update_freq --seed 42 \ |
| --tensorboard-logdir $tsb_dir \ |
| --log-interval 100 --log-format simple \ |
| --validate-interval 1 \ |
| --best-checkpoint-metric valid_bedroc --patience 2000 --all-gather-list-size 2048000 \ |
| --save-dir $save_dir --tmp-save-dir $tmp_save_dir --keep-last-epochs 5 \ |
| --find-unused-parameters \ |
| --maximize-best-checkpoint-metric \ |
| --finetune-pocket-model $finetune_pocket_model \ |
| --finetune-mol-model $finetune_mol_model \ |
|
|
