src/tgn/train.py

import torch
import numpy as np
from tqdm import tqdm

from src.tgn.memory import Memory
from src.tgn.model import TGN
from src.tgn.time_encoding import TimeEncoding


def train_tgn(graph_data, batch_size=1024, num_epochs=3):
    device = torch.device("cpu")

    edge_index = torch.tensor(graph_data["edge_index"], dtype=torch.long)
    edge_attr = torch.tensor(graph_data["edge_attr"], dtype=torch.float32)
    labels = torch.tensor(graph_data["y"], dtype=torch.float32)

    x = torch.tensor(graph_data["x"], dtype=torch.float32).to(device)
    x = (x - x.mean(dim=0)) / (x.std(dim=0) + 1e-6)

    # Normalize ALL edge features
    ea_mean = edge_attr.mean(dim=0)
    ea_std = edge_attr.std(dim=0) + 1e-6
    edge_attr = (edge_attr - ea_mean) / ea_std

    # Raw timestamps for time encoder (normalized to [0, 1])
    timestamps_raw = torch.tensor(graph_data["timestamps"], dtype=torch.float32)
    t_min = timestamps_raw.min()
    t_max = timestamps_raw.max()
    timestamps = (timestamps_raw - t_min) / (t_max - t_min + 1e-6)

    num_nodes = x.shape[0]

    model = TGN(
        memory_dim=64,
        node_dim=x.shape[1],
        edge_dim=edge_attr.shape[1],
        time_dim=16
    ).to(device)

    time_encoder = TimeEncoding(16).to(device)

    optimizer = torch.optim.Adam(model.parameters(), lr=1e-3)

    # Capped pos_weight
    raw_pw = (labels == 0).sum().float() / (labels == 1).sum().float()
    pos_weight = torch.clamp(raw_pw, max=10.0)
    loss_fn = torch.nn.BCEWithLogitsLoss(pos_weight=pos_weight)

    # Train on train split ONLY
    train_mask = graph_data["train_mask"]
    if isinstance(train_mask, np.ndarray):
        train_mask = torch.tensor(train_mask, dtype=torch.bool)
    else:
        train_mask = torch.tensor(train_mask.values, dtype=torch.bool)
    train_idx = torch.where(train_mask)[0]

    N = len(train_idx)

    for epoch in range(num_epochs):
        total_loss = 0

        memory = Memory(num_nodes, memory_dim=64, device=device)

        for i in tqdm(range(0, N, batch_size)):
            batch_ids = train_idx[i:i + batch_size]

            u = edge_index[0, batch_ids].to(device)
            v = edge_index[1, batch_ids].to(device)

            edge_feat = edge_attr[batch_ids].to(device)
            t = timestamps[batch_ids].to(device) * 5.0  # Amplify time differences to force causality

            labels_batch = labels[batch_ids].to(device)

            h_u = memory.get(u)
            h_v = memory.get(v)

            x_u = x[u]
            x_v = x[v]

            time_enc = time_encoder(t)

            logits = model.predict(h_u, h_v, edge_feat, x_u, x_v, time_enc)
            logits = torch.clamp(logits, -10, 10)

            loss = loss_fn(logits, labels_batch)

            optimizer.zero_grad()
            loss.backward()
            torch.nn.utils.clip_grad_norm_(model.parameters(), 1.0)
            optimizer.step()

            total_loss += loss.item()

            # Update memory
            h_u_new = memory.get(u)
            h_v_new = memory.get(v)

            msg = model.compute_message(
                h_u_new.detach(),
                h_v_new.detach(),
                edge_feat,
                time_enc
            )

            node_ids = torch.cat([u, v])
            messages = torch.cat([msg, msg])

            unique_nodes, inverse_idx = torch.unique(node_ids, return_inverse=True)

            agg_msg = torch.zeros_like(memory.memory[unique_nodes])
            agg_msg.index_add_(0, inverse_idx, messages)

            counts = torch.bincount(inverse_idx).unsqueeze(1)
            agg_msg = agg_msg / counts

            memory.update(unique_nodes, agg_msg)

        print(f"Epoch {epoch} Loss: {total_loss:.4f}")

    # Build memory for inference edges (zero-shot test distribution)
    if "inference_mask" in graph_data:
        inf_mask = graph_data["inference_mask"]
        if isinstance(inf_mask, np.ndarray):
            inf_mask = torch.tensor(inf_mask, dtype=torch.bool)
        else:
            inf_mask = torch.tensor(inf_mask.values, dtype=torch.bool)
            
        inf_idx = torch.where(inf_mask)[0]
        model.eval()
        with torch.no_grad():
            for i in range(0, len(inf_idx), batch_size):
                batch_ids = inf_idx[i:i + batch_size]
                u = edge_index[0, batch_ids].to(device)
                v = edge_index[1, batch_ids].to(device)
                edge_feat = edge_attr[batch_ids].to(device)
                t = timestamps[batch_ids].to(device) * 5.0
                
                time_enc = time_encoder(t)
                h_u_new = memory.get(u)
                h_v_new = memory.get(v)

                msg = model.compute_message(h_u_new, h_v_new, edge_feat, time_enc)
                node_ids = torch.cat([u, v])
                messages = torch.cat([msg, msg])

                unique_nodes, inverse_idx = torch.unique(node_ids, return_inverse=True)
                agg_msg = torch.zeros_like(memory.memory[unique_nodes])
                agg_msg.index_add_(0, inverse_idx, messages)
                counts = torch.bincount(inverse_idx).unsqueeze(1)
                
                memory.update(unique_nodes, agg_msg / counts)

    norm_stats = {
        "ea_mean": ea_mean, "ea_std": ea_std,
        "t_min": t_min, "t_max": t_max,
        "x": x,
    }

    return model, memory, time_encoder, norm_stats