"""Build an undirected PyG graph from the edge_ML_expected_ge5 DuckDB table.""" import duckdb import torch from torch_geometric.data import Data from torch_geometric.utils import contains_self_loops, is_undirected, to_undirected from paths import DB_PATH, GRAPH_PATH DB = DB_PATH TABLE = "edge_ML_expected_ge5" OUT = GRAPH_PATH con = duckdb.connect(DB, read_only=True) # Map every id appearing in either column to a contiguous 0..N-1 index, # ordered lexicographically so the mapping is reproducible. con.execute(f""" CREATE OR REPLACE TEMP TABLE node_map AS SELECT id, (row_number() OVER (ORDER BY id) - 1)::BIGINT AS idx FROM ( SELECT DISTINCT id FROM ( SELECT start_id AS id FROM {TABLE} UNION ALL SELECT end_id AS id FROM {TABLE} ) ) """) node_ids = [r[0] for r in con.execute("SELECT id FROM node_map ORDER BY idx").fetchall()] num_nodes = len(node_ids) pairs = con.execute(f""" SELECT s.idx AS src, t.idx AS dst, e.OddsRatio_log2, e.ChiTestsPValue FROM {TABLE} e JOIN node_map s ON s.id = e.start_id JOIN node_map t ON t.id = e.end_id """).fetchnumpy() src = torch.from_numpy(pairs["src"]).to(torch.long) dst = torch.from_numpy(pairs["dst"]).to(torch.long) directed_edge_index = torch.stack([src, dst], dim=0) # float64: ChiTestsPValue reaches ~1.8e-79, below the float32 normal range. directed_edge_attr = torch.stack( [ torch.from_numpy(pairs["OddsRatio_log2"]).to(torch.float64), torch.from_numpy(pairs["ChiTestsPValue"]).to(torch.float64), ], dim=1, ) # to_undirected() adds the reverse of every edge and coalesces duplicates, # so a pair present as both (a,b) and (b,a) in the table yields one edge pair. # Both attributes are invariant under transposing the 2x2 table -- ad/(bc) and # the chi-square statistic are unchanged -- so the reverse edge carries the # same values, and the reduce= for any collapsed duplicate is immaterial. edge_index, edge_attr = to_undirected( directed_edge_index, directed_edge_attr, num_nodes=num_nodes, reduce="mean" ) data = Data(edge_index=edge_index, edge_attr=edge_attr, num_nodes=num_nodes) data.node_id = node_ids # index -> original string id data.edge_attr_names = ["OddsRatio_log2", "ChiTestsPValue"] torch.save(data, OUT) print(f"rows in table : {directed_edge_index.size(1):,}") print(f"nodes : {num_nodes:,}") print(f"edge_index columns : {edge_index.size(1):,} (= 2 x undirected edges)") print(f"undirected edges : {edge_index.size(1) // 2:,}") print(f"is_undirected : {is_undirected(edge_index, num_nodes=num_nodes)}") print(f"contains_self_loops : {contains_self_loops(edge_index)}") print(f"isolated nodes : {num_nodes - torch.unique(edge_index[0]).numel():,}") print(f"edge_attr : {tuple(edge_attr.shape)} {edge_attr.dtype} {data.edge_attr_names}") print(f" OddsRatio_log2 range : {edge_attr[:, 0].min():.4f} .. {edge_attr[:, 0].max():.4f}") print(f" ChiTestsPValue range : {edge_attr[:, 1].min():.6g} .. {edge_attr[:, 1].max():.6g}") print(f"saved to : {OUT}") print(data)