import os from typing import Optional, List, Dict, Tuple, Any import numpy as np import pandas as pd import piexif from sklearn.preprocessing import StandardScaler from PIL import Image import torch from torch.optim.lr_scheduler import ReduceLROnPlateau import torch.nn as nn import torch.nn.functional as F from torch.utils.data import Dataset, TensorDataset, DataLoader, random_split from torchvision.io import decode_image, read_file, image from torchvision.transforms import v2 import torchvision.models as models import lightning as L from lightning.pytorch.callbacks.early_stopping import EarlyStopping import torchmetrics from lightning.pytorch.loggers import WandbLogger from lightning.pytorch import Trainer, seed_everything import wandb import lmdb import msgpack import sys import torchvision # Dynamically construct the path based on the user's home directory sys.path.append(os.path.abspath(os.path.join(os.path.dirname(__name__), '..'))) from utils import export_mlp, test_report torch.set_float32_matmul_precision('highest') # Options are medium, high, highest tensor_dtype = torch.bfloat16 # Can change to torch.bfloat16 # For training on AMD GPUs, as bfloat16 isn't supported # tensor_dtype = torch.float16 class MLP(L.LightningModule): def __init__( self, input_size: int, hidden_size: int=128, num_layers: int=2, learning_rate: float=1e-3, weight_decay: float=1e-2, scheduler_factor: float=0.1, scheduler_patience: int=10, scheduler_threshold: float=1e-4 ): ''' Class to create a simple multi-layered perceptron (MLP) model for tabular data. Parameters: input_size (int): Size of the input data. hidden_size (int): Number of neurons for the hidden layers. Defaults to 100. num_layers (int): Number of hidden layers. Defaults to 2. learning_rate (float): Learning rate. Defaults to 1e-3 weight_decay (float): Weight decay for AdamW optimizer. Defaults to 1e-5 scheduler_factor (float): Factor for ReduceLROnPlateau. Defaults to 0.1. scheduler_patience (int): Patience for ReduceLROnPlateau. Defaults to 10. scheduler_threshold (float): Threshold for ReduceLROnPlateau. Defaults to 1e-4. Methods: All of the methods within this class are subclassed from PyTorch Lightning's LightningModule. Their documentation for each of these methods can be found here: https://lightning.ai/docs/pytorch/stable/common/lightning_module.html ''' super().__init__() self.save_hyperparameters() # Save model hyperparameters for checkpointing self.input_size = input_size self.hidden_size = hidden_size self.num_layers = num_layers self.learning_rate = learning_rate self.weight_decay = weight_decay self.input_size = input_size self.scheduler_factor = scheduler_factor self.scheduler_patience = scheduler_patience self.scheduler_threshold = scheduler_threshold # Save predictions for later self.test_preds = [] self.test_labels = [] # Define model layers layers = [] layers.append(nn.Linear(self.input_size, hidden_size)) layers.append(nn.ReLU()) # Set number of hidden layers dynamically via class definition for _ in range(num_layers - 1): layers.append(nn.Linear(hidden_size, hidden_size)) layers.append(nn.BatchNorm1d(num_features=hidden_size)) layers.append(nn.ReLU()) layers.append(nn.Linear(hidden_size, 1)) # Output layer for regression and permeability self.model = nn.Sequential(*layers) # Build model # Create dictionary of metrics to track for training, validation, and testing self.train_metrics = torchmetrics.MetricCollection( { 'MAE': torchmetrics.regression.MeanAbsoluteError(num_outputs=1), 'RMSE': torchmetrics.regression.MeanSquaredError(squared=False, num_outputs=1), 'MSE': torchmetrics.regression.MeanSquaredError(squared=True, num_outputs=1), 'r_squared': torchmetrics.regression.R2Score() }, prefix='train_' ) self.valid_metrics = self.train_metrics.clone(prefix='valid_') self.test_metrics = self.train_metrics.clone(prefix='test_') def forward(self, x): return self.model(x) # Reset metrics def on_train_epoch_start(self): self.train_metrics.reset() def training_step(self, batch, batch_idx): x, y = batch # Get inputs and labels y_pred = self(x) # Forward pass (call model's forward method) loss = F.mse_loss(y_pred, y) self.log('train_loss', loss, on_step=True, on_epoch=True, logger=True, sync_dist=True) # Log MSE loss for monitoring # Log metrics batch_values = self.train_metrics(y_pred, y) self.log_dict(batch_values, on_step=True, on_epoch=True, sync_dist=True) return loss # Reset metrics def on_validation_epoch_start(self): self.valid_metrics.reset() def validation_step(self, batch, batch_idx): x, y = batch # Get features and labels y_pred = self(x) loss = F.mse_loss(y_pred, y) self.log('val_loss', loss, on_step=True, on_epoch=True, logger=True, sync_dist=True) # Update validation metrics batch_values = self.valid_metrics(y_pred, y) self.log_dict(batch_values, on_step=True, on_epoch=True, sync_dist=True) return loss # Reset metrics def on_test_epoch_start(self): self.test_metrics.reset() def test_step(self, batch, batch_idx): x, y = batch # Get features and labels y_pred = self(x) loss = F.mse_loss(y_pred, y) self.log('test_loss', loss, on_step=True, on_epoch=True, logger=True, sync_dist=True) # Update validation metrics batch_values = self.test_metrics(y_pred, y) self.log_dict(batch_values, on_step=True, on_epoch=True, sync_dist=True) # Store predictions and labels self.test_preds.append(y_pred.cpu()) self.test_labels.append(y.cpu()) return loss def on_test_epoch_end(self): self.test_preds = torch.cat([pred.float() for pred in self.test_preds], dim=0).numpy() self.test_labels = torch.cat([label.float() for label in self.test_labels], dim=0).numpy() # Log transform test predictions and labels self.test_preds = np.exp(self.test_preds) self.test_labels = np.exp(self.test_labels) # Store results for access after trainer.test() self.test_results = {'preds': self.test_preds, 'labels': self.test_labels} def configure_optimizers(self): optimizer = torch.optim.AdamW(self.parameters(), lr=self.learning_rate, weight_decay=self.weight_decay) scheduler = ReduceLROnPlateau(optimizer=optimizer, mode='min', factor=self.scheduler_factor, patience=self.scheduler_patience, threshold=self.scheduler_threshold) return {'optimizer': optimizer, 'lr_scheduler': scheduler, 'monitor': 'val_loss'}