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acharkq committed Feb 25, 2024
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Expand Up @@ -58,19 +58,19 @@ nltk.download('wordnet')
**Pretrain Stage 1.** Run the following script for stage 1 pretraining on the PubChem324k dataset:

```bash
python stage1.py --root 'data/PubChem324kV2' --gtm --lm --devices '0,1' --mode train --filename stage1 --rerank_cand_num 128 --num_query_token 8 --tune_gnn
python stage1.py --root 'data/PubChem324kV2/' --gtm --lm --devices '0,1' --mode train --filename stage1 --rerank_cand_num 128 --num_query_token 8 --tune_gnn
```

**Pretrain Stage 2.** Run the following script for stage 2 pretraining on the PubChem324k dataset:

```bash
python stage2.py --root 'data/PubChem324kV2' --devices '0,1' --filename "stage2" --stage1_path "all_checkpoints/stage1/last.ckpt" --opt_model 'facebook/galactica-1.3b' --max_epochs 10 --mode pretrain --prompt '[START_I_SMILES]{}[END_I_SMILES].' --tune_gnn --llm_tune freeze --inference_batch_size 4
python stage2.py --root 'data/PubChem324kV2/' --devices '0,1' --filename "stage2" --stage1_path "all_checkpoints/stage1/last.ckpt" --opt_model 'facebook/galactica-1.3b' --max_epochs 10 --mode pretrain --prompt '[START_I_SMILES]{}[END_I_SMILES].' --tune_gnn --llm_tune freeze --inference_batch_size 4
```

**Fine-tune Stage.** Run the following script for fine-tuning on the PubChem324k dataset:

```bash
python stage2.py --root 'data/PubChem324kV2' --devices '0,1' --filename "ft_pubchem324k" --stage2_path "all_checkpoints/stage2/last.ckpt" --opt_model 'facebook/galactica-1.3b' --max_epochs 100 --mode ft --prompt '[START_I_SMILES]{}[END_I_SMILES]. ' --tune_gnn --llm_tune lora --inference_batch_size 8
python stage2.py --root 'data/PubChem324kV2/' --devices '0,1' --filename "ft_pubchem324k" --stage2_path "all_checkpoints/stage2/last.ckpt" --opt_model 'facebook/galactica-1.3b' --max_epochs 100 --mode ft --prompt '[START_I_SMILES]{}[END_I_SMILES]. ' --tune_gnn --llm_tune lora --inference_batch_size 8
```


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