"""MLP on concatenated gene + cell line + omics features for GE prediction. Simple 3-layer MLP. Expected to underperform XGBoost on this tabular data but included for completeness and to match the PPI domain model set. """ from __future__ import annotations import torch import torch.nn as nn class GEMLP(nn.Module): """Simple 3-layer MLP for gene essentiality prediction.""" def __init__( self, input_dim: int, hidden_dim: int = 256, n_classes: int = 2, dropout: float = 0.3, ): super().__init__() self.net = nn.Sequential( nn.Linear(input_dim, hidden_dim), nn.ReLU(), nn.Dropout(dropout), nn.Linear(hidden_dim, hidden_dim // 2), nn.ReLU(), nn.Dropout(dropout), nn.Linear(hidden_dim // 2, n_classes), ) def forward(self, x: torch.Tensor) -> torch.Tensor: return self.net(x) class GEDataset(torch.utils.data.Dataset): """Dataset for GE MLP training.""" def __init__(self, features, labels): self.features = torch.tensor(features, dtype=torch.float32) self.labels = torch.tensor(labels, dtype=torch.long) def __len__(self): return len(self.labels) def __getitem__(self, idx): return self.features[idx], self.labels[idx] def train_mlp_ge( X_train, y_train, X_val=None, y_val=None, n_classes: int = 2, hidden_dim: int = 256, epochs: int = 50, batch_size: int = 256, lr: float = 1e-3, device: str = "cpu", ) -> tuple[GEMLP, dict]: """Train MLP for GE classification. Returns: (model, history_dict) """ import numpy as np input_dim = X_train.shape[1] model = GEMLP(input_dim, hidden_dim, n_classes).to(device) optimizer = torch.optim.Adam(model.parameters(), lr=lr) criterion = nn.CrossEntropyLoss() train_ds = GEDataset(X_train, y_train) train_loader = torch.utils.data.DataLoader( train_ds, batch_size=batch_size, shuffle=True ) val_loader = None if X_val is not None and y_val is not None: val_ds = GEDataset(X_val, y_val) val_loader = torch.utils.data.DataLoader( val_ds, batch_size=batch_size, shuffle=False ) history = {"train_loss": [], "val_loss": [], "val_acc": []} best_val_loss = float("inf") best_state = None for epoch in range(epochs): model.train() epoch_loss = 0.0 n_batches = 0 for X_batch, y_batch in train_loader: X_batch, y_batch = X_batch.to(device), y_batch.to(device) optimizer.zero_grad() logits = model(X_batch) loss = criterion(logits, y_batch) loss.backward() optimizer.step() epoch_loss += loss.item() n_batches += 1 history["train_loss"].append(epoch_loss / max(n_batches, 1)) if val_loader: model.eval() val_loss = 0.0 correct = 0 total = 0 with torch.no_grad(): for X_batch, y_batch in val_loader: X_batch, y_batch = X_batch.to(device), y_batch.to(device) logits = model(X_batch) val_loss += criterion(logits, y_batch).item() preds = logits.argmax(dim=1) correct += (preds == y_batch).sum().item() total += len(y_batch) avg_val_loss = val_loss / max(len(val_loader), 1) history["val_loss"].append(avg_val_loss) history["val_acc"].append(correct / max(total, 1)) if avg_val_loss < best_val_loss: best_val_loss = avg_val_loss best_state = {k: v.cpu().clone() for k, v in model.state_dict().items()} if best_state is not None: model.load_state_dict(best_state) return model, history