app_utils/model_utils.py

import sys
# sys.path.insert(0, "/data/yzhouc01/MassSpecGym")
# sys.path.insert(0, "/data/yzhouc01/FILIP-MS")

from rdkit import RDLogger
from flare.utils.data import get_spec_featurizer, get_mol_featurizer, get_ms_dataset
from flare.utils.models import get_model

import yaml

# Suppress RDKit warnings and errors
lg = RDLogger.logger()
lg.setLevel(RDLogger.CRITICAL)

# Load model and data

def load_model_components():
    param_pth = '/data/yzhouc01/FILIP-MS/experiments/20250913_optimized_filip-model/lightning_logs/version_0/hparams.yaml'
    with open(param_pth) as f:
        params = yaml.load(f, Loader=yaml.FullLoader)

    spec_featurizer = get_spec_featurizer(params['spectra_view'], params)
    mol_featurizer = get_mol_featurizer(params['molecule_view'], params)

    # load model

    checkpoint_pth = "/data/yzhouc01/FILIP-MS/experiments/20250913_optimized_filip-model/epoch=1993-train_loss=0.10.ckpt"
    params['checkpoint_pth'] = checkpoint_pth
    model = get_model(params['model'], params)

    return spec_featurizer, mol_featurizer, model