app_old.py

import streamlit as st
# from git import Repo

# Repo.clone_from('https://huggingface.co/ttmn/SolLlama-mtr', './SolLlama-mtr')
import subprocess

def git_clone(repo_url, destination_dir):
    try:
        subprocess.run(['git', 'clone', '-v', '--', repo_url, destination_dir], check=True)
        print("Cloning successful!")
    except subprocess.CalledProcessError as e:
        print("Cloning failed:", e)

# Example usage
repo_url = "https://huggingface.co/ttmn/SolLlama-mtr"
destination_dir = "./SolLlama-mtr"

git_clone(repo_url, destination_dir)

import sys
import os
import torch
import numpy as np
import pandas as pd
import warnings
import lightning as L
torch.set_float32_matmul_precision('high')
warnings.filterwarnings("ignore", module="pl_bolts")

sys.path.append( '../')

import tokenizer_sl, datamodule_finetune_sl, model_finetune_sl, chemllama_mtr, utils_sl
import auto_evaluator_sl

torch.manual_seed(1004)
np.random.seed(1004)

smiles_str = st.text_area('Enter SMILE string')
file_path = './smiles_str.txt'

# Open the file in write mode ('w') and write the content
with open(file_path, 'w') as file:
    file.write(smiles_str)

# smiles_str = "CC02"

###
# solute_or_solvent = 'solute'
solute_or_solvent = st.selectbox('Solute or Solvent', ['Solute', 'Solvent'])
ver_ft = 0 # version control for FT model & evaluation data # Or it will overwrite the models and results
batch_size_pair = [64, 64] if solute_or_solvent == 'Solute' else [10, 10] # [train, valid(test)] 
# since 'solute' has very small dataset. So I thinl 10 for train and 10 for valid(test) should be the maximum values.
lr = 0.0001 
epochs = 7
use_freeze = False  # Freeze the model or not # False measn not freezing
overwrite_level_2 = True
###
max_seq_length = 512
tokenizer = tokenizer_sl.fn_load_tokenizer_llama(
    max_seq_length=max_seq_length,
)
max_length = max_seq_length
num_workers = 2

# I just reused our previous research code with some modifications.
dir_main = "."
name_model_mtr = "ChemLlama_Medium_30m_vloss_val_loss=0.029_ep_epoch=04.ckpt" 

dir_model_mtr = f"{dir_main}/SolLlama-mtr/{name_model_mtr}"

max_seq_length = 512

tokenizer = tokenizer_sl.fn_load_tokenizer_llama(
    max_seq_length=max_seq_length,
)
max_length = max_seq_length
num_workers = 2

## FT

ver_ft = 0
dir_model_ft_to_save = f"{dir_main}/SolLlama-mtr"
# name_model_ft = 'Solvent.pt'
name_model_ft = f"{solute_or_solvent}.pt"

# Load dataset for finetune
batch_size_for_train = batch_size_pair[0]
batch_size_for_valid = batch_size_pair[1]

data_module = datamodule_finetune_sl.CustomFinetuneDataModule(
    solute_or_solvent=solute_or_solvent,
    tokenizer=tokenizer,
    max_seq_length=max_length,
    batch_size_train=batch_size_for_train,
    batch_size_valid=batch_size_for_valid,
    # num_device=int(config.NUM_DEVICE) * config.NUM_WORKERS_MULTIPLIER,
    num_device=num_workers,
)

data_module.prepare_data()
data_module.setup()
steps_per_epoch = len(data_module.test_dataloader())

# Load model and optimizer for finetune
learning_rate = lr


model_mtr = chemllama_mtr.ChemLlama.load_from_checkpoint(dir_model_mtr)


model_ft = model_finetune_sl.CustomFinetuneModel(
    model_mtr=model_mtr,
    steps_per_epoch=steps_per_epoch,
    warmup_epochs=1,
    max_epochs=epochs,
    learning_rate=learning_rate,
    # dataset_dict=dataset_dict,
    use_freeze=use_freeze,
)

# 'SolLlama_solute_vloss_val_loss=0.082_ep_epoch=06.pt'

trainer = L.Trainer(
    default_root_dir=dir_model_ft_to_save,
    # profiler=profiler,
    # logger=csv_logger,
    accelerator='auto',
    devices='auto',
    # accelerator='gpu',
    # devices=[0],
    min_epochs=1,
    max_epochs=epochs,
    precision=32,
    # callbacks=[checkpoint_callback]
)


# Predict
local_model_ft = utils_sl.load_model_ft_with(
    class_model_ft=model_ft, 
    dir_model_ft=dir_model_ft_to_save,
    name_model_ft=name_model_ft
)

result = trainer.predict(local_model_ft, data_module)
result_pred = list()
result_label = list()
for bat in range(len(result)):
    result_pred.append(result[bat][0].squeeze())
    result_label.append(result[bat][1])

st.write(result_pred)