| data_path="./vocab" |
|
|
| n_gpu=1 |
| batch_size=1 |
| batch_size_valid=1 |
| epoch=20 |
| update_freq=1 |
| lr=1e-4 |
| MASTER_PORT=10092 |
|
|
| export NCCL_ASYNC_ERROR_HANDLING=1 |
| export OMP_NUM_THREADS=1 |
|
|
| arch=${1} |
| weight_path=${2} |
| results_path=${3} |
| lig_file=${4} |
| prot_file=${5} |
| split_file=${6} |
|
|
| sup_num=16 |
| seed=1 |
|
|
| torchrun --nproc_per_node=$n_gpu --master_port=$MASTER_PORT $(which unicore-train) $data_path --user-dir ./unimol --train-subset train --valid-subset valid \ |
| --results-path $results_path \ |
| --num-workers 8 --ddp-backend=c10d \ |
| --task train_task --loss rank_softmax --arch $arch \ |
| --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 --max-epoch $epoch --batch-size $batch_size --batch-size-valid $batch_size_valid \ |
| --update-freq $update_freq --seed $seed \ |
| --log-interval 1 --log-format simple \ |
| --validate-interval 1 \ |
| --best-checkpoint-metric valid_mean_r2 --patience 100 --all-gather-list-size 2048000 \ |
| --no-save --save-dir ./tmp --tmp-save-dir ./tmp \ |
| --find-unused-parameters \ |
| --maximize-best-checkpoint-metric \ |
| --split-method random --valid-set DEMO \ |
| --max-lignum 512 \ |
| --sup-num $sup_num \ |
| --restore-model $weight_path --few-shot true \ |
| --demo-lig-file $lig_file --demo-prot-file $prot_file --demo-split-file $split_file \ |
| --fp16 --fp16-init-scale 4 --fp16-scale-window 256 |
