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Original file line number | Diff line number | Diff line change |
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@@ -0,0 +1,42 @@ | ||
#!/bin/bash | ||
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#SBATCH --job-name=reinforce_denovo | ||
#SBATCH --ntasks=6 | ||
#SBATCH --cpus-per-task=1 | ||
#SBATCH --gres=gpu:1 | ||
#SBATCH --output=slurm_logs/reinforce_denovo%j.txt | ||
#SBATCH --error=slurm_errors/reinforce_denovo%j.txt | ||
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||
current_commit=$(git rev-parse --short HEAD) | ||
project_name="acegen-scripts-check-$current_commit" | ||
agent_name="reinforce_denovo" | ||
if [ -z "$N_RUN" ]; then | ||
echo "N_RUN is not set. Setting to default value of 1." | ||
N_RUN=1 | ||
fi | ||
if [ -z "$ACEGEN_MODEL" ]; then | ||
echo "ACEGEN_MODEL is not set. Setting to default value of gru. Choose from [gru, lstm, gpt2]" | ||
ACEGEN_MODEL="gru" | ||
fi | ||
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export PYTHONPATH=$(dirname $(dirname $PWD)) | ||
python $PYTHONPATH/scripts/reinforce/reinforce.py \ | ||
logger_backend=wandb \ | ||
experiment_name="$project_name" \ | ||
agent_name="$agent_name" \ | ||
molscore=MolOpt \ | ||
molscore_include=[Albuterol_similarity] \ | ||
seed=$N_RUN \ | ||
log_dir="$agent_name"_seed"$N_RUN" \ | ||
model=$ACEGEN_MODEL | ||
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||
# Capture the exit status of the Python command | ||
exit_status=$? | ||
# Write the exit status to a file | ||
if [ $exit_status -eq 0 ]; then | ||
echo "${agent_name}_${SLURM_JOB_ID}=success" >> report.log | ||
else | ||
echo "${agent_name}_${SLURM_JOB_ID}=error" >> report.log | ||
fi | ||
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||
mv "$agent_name"_seed"$N_RUN"* slurm_logs/ |
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,40 @@ | ||
#!/bin/bash | ||
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#SBATCH --job-name=reinforce_fragment | ||
#SBATCH --ntasks=6 | ||
#SBATCH --cpus-per-task=1 | ||
#SBATCH --gres=gpu:1 | ||
#SBATCH --output=slurm_logs/reinforce_fragment%j.txt | ||
#SBATCH --error=slurm_errors/reinforcefragment%j.txt | ||
|
||
current_commit=$(git rev-parse --short HEAD) | ||
project_name="acegen-scripts-check-$current_commit" | ||
agent_name="reinforce_fragment" | ||
if [ -z "$N_RUN" ]; then | ||
echo "N_RUN is not set. Setting to default value of 1." | ||
N_RUN=1 | ||
fi | ||
if [ -z "$ACEGEN_MODEL" ]; then | ||
echo "ACEGEN_MODEL is not set. Setting to default value of gru. Choose from [gru, lstm, gpt2]" | ||
ACEGEN_MODEL="gru" | ||
fi | ||
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||
export PYTHONPATH=$(dirname $(dirname $PWD)) | ||
python $PYTHONPATH/scripts/reinforce/reinforce.py --config-name config_fragment \ | ||
logger_backend=wandb \ | ||
experiment_name="$project_name" \ | ||
agent_name="$agent_name" \ | ||
seed=$N_RUN \ | ||
log_dir="$agent_name"_seed"$N_RUN" \ | ||
model=$ACEGEN_MODEL | ||
|
||
# Capture the exit status of the Python command | ||
exit_status=$? | ||
# Write the exit status to a file | ||
if [ $exit_status -eq 0 ]; then | ||
echo "${agent_name}_${SLURM_JOB_ID}=success" >> report.log | ||
else | ||
echo "${agent_name}_${SLURM_JOB_ID}=error" >> report.log | ||
fi | ||
|
||
mv "$agent_name"_seed"$N_RUN"* slurm_logs/ |
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,40 @@ | ||
#!/bin/bash | ||
|
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#SBATCH --job-name=reinforce_scaffold | ||
#SBATCH --ntasks=6 | ||
#SBATCH --cpus-per-task=1 | ||
#SBATCH --gres=gpu:1 | ||
#SBATCH --output=slurm_logs/reinforce_scaffold%j.txt | ||
#SBATCH --error=slurm_errors/reinforce_scaffold%j.txt | ||
|
||
current_commit=$(git rev-parse --short HEAD) | ||
project_name="acegen-scripts-check-$current_commit" | ||
agent_name="reinforce_scaffold" | ||
if [ -z "$N_RUN" ]; then | ||
echo "N_RUN is not set. Setting to default value of 1." | ||
N_RUN=1 | ||
fi | ||
if [ -z "$ACEGEN_MODEL" ]; then | ||
echo "ACEGEN_MODEL is not set. Setting to default value of gru. Choose from [gru, lstm, gpt2]" | ||
ACEGEN_MODEL="gru" | ||
fi | ||
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||
export PYTHONPATH=$(dirname $(dirname $PWD)) | ||
python $PYTHONPATH/scripts/reinforce/reinforce.py --config-name config_scaffold \ | ||
logger_backend=wandb \ | ||
experiment_name="$project_name" \ | ||
agent_name="$agent_name" \ | ||
seed=$N_RUN \ | ||
log_dir="$agent_name"_seed"$N_RUN" \ | ||
model=$ACEGEN_MODEL | ||
|
||
# Capture the exit status of the Python command | ||
exit_status=$? | ||
# Write the exit status to a file | ||
if [ $exit_status -eq 0 ]; then | ||
echo "${agent_name}_${SLURM_JOB_ID}=success" >> report.log | ||
else | ||
echo "${agent_name}_${SLURM_JOB_ID}=error" >> report.log | ||
fi | ||
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||
mv "$agent_name"_seed"$N_RUN"* slurm_logs/ |