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3ac1d94 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 | #/bin/bash
source ${ROCM_PATH}/cuda/env.sh
export LD_LIBRARY_PATH="$CONDA_PREFIX/lib/python3.11/site-packages/fastpt/torch/lib:$LD_LIBRARY_PATH"
PROJECT_ROOT=$(python -c "from pathlib import Path; print(Path(__name__).resolve().parents[3])")
echo "ONESCIENCE_PATH:" $PROJECT_ROOT
source ${PROJECT_ROOT}/env.sh
echo ${ONESCIENCE_DATASETS_DIR}
echo ${ONESCIENCE_MODELS_DIR}
cd ${PROJECT_ROOT}/examples/biosciences/targetdiff
export PYTHONPATH=$(pwd):$PYTHONPATH
if [[ $# -gt 0 && "$1" != --* ]]; then
CONFIG_PATH=$1
CONFIG_OVERRIDES=("${@:2}")
else
CONFIG_PATH=configs/training.yml
CONFIG_OVERRIDES=("$@")
fi
DATA_PATH=${ONESCIENCE_DATASETS_DIR}/targetdiff/data/crossdocked_v1.1_rmsd1.0_pocket10
SPLIT_PATH=${ONESCIENCE_DATASETS_DIR}/targetdiff/data/crossdocked_pocket10_pose_split.pt
python scripts/train_diffusion.py ${CONFIG_PATH} \
--device cuda \
--logdir ./logs_diffusion \
--tag targetdiff_train \
--train_report_iter 200 \
--data.path ${DATA_PATH} \
--data.split ${SPLIT_PATH} \
--data.transform.ligand_atom_mode add_aromatic \
--data.transform.random_rot false \
--train.seed 2021 \
--train.batch_size 4 \
--train.num_workers 4 \
--train.n_acc_batch 1 \
--train.max_iters 10000000 \
--train.val_freq 100 \
--train.pos_noise_std 0.1 \
--train.max_grad_norm 8.0 \
--train.bond_loss_weight 1.0 \
--train.optimizer.type adam \
--train.optimizer.lr 5.e-4 \
--train.optimizer.weight_decay 0 \
--train.optimizer.beta1 0.95 \
--train.optimizer.beta2 0.999 \
--train.scheduler.type plateau \
--train.scheduler.factor 0.6 \
--train.scheduler.patience 10 \
--train.scheduler.min_lr 1.e-6 \
"${CONFIG_OVERRIDES[@]}"
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