train.py

import os
os.environ["OMP_PROC_BIND"] = "spread"
os.environ["OMP_PLACES"]    = "threads"

from pathlib import Path

import yaml
import numpy as np
import joblib

from datasets.utils.logging import disable_progress_bar
from datasets import load_dataset

from sklearn.base import clone
from sklearn.pipeline import Pipeline

from sklearn.decomposition import PCA
from sklearn.preprocessing import MinMaxScaler
from sklearn.gaussian_process import GaussianProcessRegressor
from sklearn.gaussian_process.kernels import Matern
from sklearn.multioutput import MultiOutputRegressor

from sklearn.model_selection import KFold, GridSearchCV

from plaid.bridges.huggingface_bridge import huggingface_dataset_to_plaid, huggingface_description_to_problem_definition
from plaid.pipelines.sklearn_block_wrappers import WrappedPlaidSklearnTransformer, WrappedPlaidSklearnRegressor
from plaid.pipelines.plaid_blocks import PlaidTransformedTargetRegressor, PlaidColumnTransformer
from mmgp.pipelines.mmgp_blocks import MMGPPreparer, MMGPTransformer

from mmgp_tensile2d.utils import length_scale_init, morphing


n_processes = min(max(1, os.cpu_count()), 24)


# load dataset
hf_dataset = load_dataset("PLAID-datasets/Tensile2d", split="all_samples")
ids_train = hf_dataset.description["split"]['train_500']

dataset_train, _ = huggingface_dataset_to_plaid(hf_dataset, ids = ids_train, processes_number = n_processes, verbose = True)


# load pipeline configuration and trim dataset
with open("config_pipeline.yml", 'r') as f:
    config = yaml.safe_load(f)

all_feature_id = config['input_scalar_scaler']['in_features_identifiers'] +\
    config['pca_nodes']['in_features_identifiers'] + config['pca_u1']['in_features_identifiers']

dataset_train = dataset_train.from_features_identifier(all_feature_id)


# define learning pipeline
preparator = MMGPPreparer(common_mesh_id = 1, morphing = morphing)

input_scalar_scaler = WrappedPlaidSklearnTransformer(MinMaxScaler(), **config['input_scalar_scaler'])

nodes_preprocessor = Pipeline(
    steps=[
        ("mmgp_nodes_transf", MMGPTransformer(**config['mmgp_nodes_transf'])),
        ('pca_nodes', WrappedPlaidSklearnTransformer(PCA(), **config['pca_nodes'])),
    ]
)

column_preprocessor = PlaidColumnTransformer(
                [
                    ('input_scalar_scaler', input_scalar_scaler),
                    ('nodes_preprocessor', nodes_preprocessor),
                ]
            )

preprocessor = Pipeline(
    steps=[
        ("preparator", preparator),
        ('column_preprocessor', column_preprocessor),
    ]
)


kernel = Matern(length_scale_bounds=(1e-8, 1e8), nu = 2.5)

gpr = GaussianProcessRegressor(
    kernel=kernel,
    optimizer='fmin_l_bfgs_b',
    n_restarts_optimizer=2,
    random_state=42)

reg = MultiOutputRegressor(gpr)


dynamics_params_factory = {'estimator__kernel__length_scale':length_scale_init}

regressor = WrappedPlaidSklearnRegressor(reg, **config['regressor_mach'], dynamics_params_factory = dynamics_params_factory)

postprocessor = Pipeline(
    steps=[
        ("mmgp_u1_transf", MMGPTransformer(**config['mmgp_u1_transf'])),
        ('pca_u1', WrappedPlaidSklearnTransformer(PCA(), **config['pca_u1'])),
    ]
)


target_regressor = PlaidTransformedTargetRegressor(
    regressor=regressor,
    transformer=postprocessor,
)

pipeline = Pipeline(
    steps=[
        ("preprocessor", preprocessor),
        ("regressor", target_regressor),
    ]
)



# Set hyperameter that have been optimized by cross-valdiation on the training set
optimized_pipeline = clone(pipeline).set_params(
    preprocessor__column_preprocessor__nodes_preprocessor__pca_nodes__sklearn_block__n_components = 16,
    regressor__transformer__pca_u1__sklearn_block__n_components = 32
)

# Train the model
optimized_pipeline.fit(dataset_train)

# Save model
joblib.dump(optimized_pipeline, "pipeline.joblib")