MolTC: Towards Molecular Relational Modeling In Language Models

Junfeng Fang, Shuai Zhang, Chang Wu, Zhengyi Yang, Zhiyuan Liu, Sihang Li, Kun Wang, Wenjie Du and Xiang Wang

If you have any questions, please contact fjf@mail.ustc.edu.cn.

Requirements

See environment.yml. Run the following command to create a new anaconda environment molca:

conda env create -f environment.yml

Dataset and pretrained model

Drugbank, ZhangDDI, ChChMiner, DeepDDI, TWOSIDES.
CombiSolv-QM, CompSol, FreeSolv, Abraham, CombiSolv.
You can download all the data, pre-trained models, backbone GNN models, bert_pretrained model and backbone galactica-1.3b model from the link
data should be put in the /data folder. galactica-1.3b should be put in the /galactica-1.3b folder. gin_pretrained should be put in the /gin_pretrained folder. bert_pretrained should be put in the /bert_pretrained folder. pretrain1/last.ckpt should be put in the /all_checkpoints/pretrain1/ folder.
For DDI-tasks,We expose the code for training separately on all ddi datasets. We will further release the code for joint training on all datasets in the future.
For Solvation Gibbs Free Energy Prediction-tasks,You can execute this pretraining stage and use this pretrain_data, or you can download our model directly and then fine-tune it on a small data set.pretrain_model_100w_solve should be put in the /all_checkpoints/pretrain_model_100w_solve/ folder.This fine-tuning process may end in a few eopch, so it needs to be truncated in time. For the Freesolve data set, we found that fine-tuning directly leads to overfitting. So we directly use the pre-trained model to predict.

Reproduce the results

pretraining stage1. We randomly recombine the molecules in the molecule set in pairs, so that the large language model can recognize two molecules:

python q-former.py

python stage2.py --root 'qformer_data/train/'  --devices '4,5' --valid_root 'qformer_data/val/'  --filename "stage2" --stage2_path "all_checkpoints/pretrain1/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 2  --double True --batch_size 16

Training the Model from DDI

data processing. Run the following script for data processing on the Drugbank, ZhangDDI, ChChMiner, DeepDDI, TWOSIDES dataset:

python drugbank_ddi.py 
python ZhangDDI.py
python ChChMiner.py
python DeepDDI.py
python TWOSIDES.py

Fine-tune stage. Run the following script for training stage on the Drugbank, ZhangDDI, ChChMiner, DeepDDI, TWOSIDES dataset: If you don't have all_checkpoints/stage2/last.ckpt, you can still use all_checkpoints/pretrain1/last.ckpt, which can also achieve good results.We will provide the trained all_checkpoints/stage2/last.ckpt in the future.

python stage2.py --root 'data/ddi_data/drugbank/train/' --valid_root 'data/ddi_data/drugbank/valid/'  --devices '2,3' --filename "ft_ddi_value_stage2_new" --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 4 --save_every_n_epochs 10  --batch_size 36 --DDI True --caption_eval_epoch 50    --max_len 30  --init_checkpoint  "all_checkpoints/stage2/last.ckpt"

python stage2.py --root 'data/ddi_data/Zhangddi_data/train/' --valid_root 'data/ddi_data/Zhangddi_data/valid/' --devices '4,6,7' --filename "ft_ddi_value_stage2_new16" --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 4 --save_every_n_epochs 10  --batch_size 42 --DDI True --caption_eval_epoch 50    --max_len 30  --init_checkpoint  "all_checkpoints/stage2/last.ckpt"

python stage2.py --root 'data/ddi_data/ChChMiner/train/' --valid_root 'data/ddi_data/ChChMiner/valid/' --devices '4,5,6,7' --filename "ft_ddi_value_stage2_new18" --stage2_path "all_checkpoints/stage2/last.ckpt" --opt_model 'facebook/galactica-1.3b' --max_epochs 50 --mode ft --prompt '[START_I_SMILES]{}[END_I_SMILES]. ' --tune_gnn --llm_tune lora --inference_batch_size 4 --save_every_n_epochs 5  --batch_size 48  --DDI True --caption_eval_epoch 50    --max_len 30  --init_checkpoint  "all_checkpoints/stage2/last.ckpt"

python stage2.py --root 'data/ddi_data/DeepDDI/train/' --valid_root 'data/ddi_data/DeepDDI/valid/' --devices '4,5,6,7' --filename "ft_ddi_value_stage2_new20" --stage2_path "all_checkpoints/stage2/last.ckpt" --opt_model 'facebook/galactica-1.3b' --max_epochs 40 --mode ft --prompt '[START_I_SMILES]{}[END_I_SMILES]. ' --tune_gnn --llm_tune lora --inference_batch_size 4 --save_every_n_epochs 5  --batch_size 36  --DDI True --caption_eval_epoch 40    --max_len 30  --init_checkpoint  "all_checkpoints/stage2/last.ckpt"

Training the Model from Solvation Gibbs Free Energy Prediction

data processing. Run the following script for data processing on the CombiSolv-QM, CompSol, FreeSolv, Abraham and CombiSolv dataset:

python pretrain_data.py
python CompSol.py
python FreeSolv.py
python Abraham.py
python CombiSolv.py

pretraining stage. Run the following script for pretraining stage on the pretrain_data dataset:

python stage2.py --root 'data/solve_data/pre_train/train/' --valid_root 'data/solve_data/pre_train/valid/' --devices '0,1,2,3' --filename "pretrain_model_100w_solve" --stage2_path "all_checkpoints/pretrain1/last.ckpt" --opt_model 'facebook/galactica-1.3b' --max_epochs 200 --mode ft --prompt '[START_I_SMILES]{}[END_I_SMILES]. ' --tune_gnn --llm_tune lora --inference_batch_size 4 --save_every_n_epochs 10  --batch_size 36 --solve True --caption_eval_epoch 200

Fine-tune stage. Run the following script for Fine-tune stage on the CompSol dataset(At the same time, we provide you with corresponding pre-training models):

python stage2.py --root 'data/solve_data/CompSol/train/' --valid_root 'data/solve_data/CompSol/valid/' --devices '0,1,2,3' --filename "ft_pubchem324k_solve_value_CompSol_new" --stage2_path "all_checkpoints/pretrain_model_100w_solve/epoch=99.ckpt" --opt_model 'facebook/galactica-1.3b' --max_epochs 1000 --mode ft --prompt '[START_I_SMILES]{}[END_I_SMILES]. ' --tune_gnn --llm_tune lora --inference_batch_size 4 --save_every_n_epochs 100  --batch_size 40 --solve True --caption_eval_epoch 1 --init_checkpoint "all_checkpoints/pretrain_model_100w_solve/epoch=99.ckpt" --peft_dir "all_checkpoints/pretrain_model_100w_solve/lora_epoch_99"

python stage2.py --root 'data/solve_data/Combisolv/train/' --valid_root 'data/solve_data/Combisolv/valid/' --devices '0,1,2,3' --filename "ft_pubchem324k_solve_value_Combisolv_new_1" --stage2_path "all_checkpoints/pretrain_model_100w_solve/epoch=99.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 4 --save_every_n_epochs 5  --batch_size 40 --solve True --caption_eval_epoch 1  --max_len 40 --init_checkpoint "all_checkpoints/pretrain_model_100w_solve/epoch=99.ckpt" --peft_dir "all_checkpoints/pretrain_model_100w_solve/lora_epoch_99"

python stage2.py --root 'data/solve_data/Abraham/train/' --valid_root 'data/solve_data/Abraham/valid/' --devices '0,1,2,3' --filename "ft_pubchem324k_solve_value_Abraham_new" --stage2_path "all_checkpoints/pretrain_model_100w_solve/epoch=99.ckpt" --opt_model 'facebook/galactica-1.3b' --max_epochs 1000 --mode ft --prompt '[START_I_SMILES]{}[END_I_SMILES]. ' --tune_gnn --llm_tune lora --inference_batch_size 4 --save_every_n_epochs 100  --batch_size 40 --solve True --caption_eval_epoch 1 --init_checkpoint "all_checkpoints/pretrain_model_100w_solve/epoch=99.ckpt" --peft_dir "all_checkpoints/pretrain_model_100w_solve/lora_epoch_99"

python stage2.py --root 'data/solve_data/FreeSolv/train/' --valid_root 'data/solve_data/FreeSolv/valid/' --devices '0,1,2,3' --filename "ft_pubchem324k_solve_value_FreeSolv_new" --stage2_path "all_checkpoints/pretrain_model_100w_solve/epoch=99.ckpt" --opt_model 'facebook/galactica-1.3b' --max_epochs 1000 --mode eval --prompt '[START_I_SMILES]{}[END_I_SMILES]. ' --tune_gnn --llm_tune lora --inference_batch_size 4 --save_every_n_epochs 100  --batch_size 40 --solve True --caption_eval_epoch 1 --init_checkpoint "all_checkpoints/pretrain_model_100w_solve/epoch=99.ckpt" --peft_dir "all_checkpoints/pretrain_model_100w_solve/lora_epoch_99"

Citation

Welcome to cite our paper! :)

@misc{fang2024moltc, title={MolTC: Towards Molecular Relational Modeling In Language Models}, author={Junfeng Fang and Shuai Zhang and Chang Wu and Zhengyi Yang and Zhiyuan Liu and Sihang Li and Kun Wang and Wenjie Du and Xiang Wang}, year={2024}, eprint={2402.03781}, archivePrefix={arXiv}, primaryClass={q-bio.QM} }