import torch import numpy as np def random_so3(pos, device): q = torch.randn(4, device=device) q = q / q.norm() w, x, y, z = q R = torch.tensor([ [1-2*(y*y+z*z), 2*(x*y - z*w), 2*(x*z + y*w)], [2*(x*y + z*w), 1-2*(x*x+z*z), 2*(y*z - x*w)], [2*(x*z - y*w), 2*(y*z + x*w), 1-2*(x*x+y*y)] ], device=device) pos = pos @ R.t() return pos def grad_norm(model): total_norm = 0.0 for p in model.parameters(): if p.grad is not None: param_norm = p.grad.data.norm(2) total_norm += param_norm.item() ** 2 return total_norm ** 0.5 def linear_CKA(X, Y, eps=1e-8): # X,Y: [N, D] zero-centered X = X - X.mean(0, keepdim=True) Y = Y - Y.mean(0, keepdim=True) K = X @ X.t() L = Y @ Y.t() hsic = (K * L).sum() nX = torch.linalg.norm(K) nY = torch.linalg.norm(L) return (hsic / (nX*nY + eps)).item() def mean_pairwise_cosine(X): # X: [N, D] node embeddings for one graph X = F.normalize(X, dim=-1) S = X @ X.t() n = S.size(0) return (S.sum() - n) / (n*(n-1) + 1e-8) @torch.no_grad() def oversmoothing_curve(layer_outputs): # layer_outputs: list of [N,D] (per layer) for the SAME batch/graph return [mean_pairwise_cosine(H).item() for H in layer_outputs] def reliability_curve(scores, labels, n_bins=10): scores = np.asarray(scores); labels = np.asarray(labels).astype(int) bins = np.linspace(0, 1, n_bins+1) ece = 0.0 bin_stats = [] for i in range(n_bins): lo, hi = bins[i], bins[i+1] idx = (scores >= lo) & (scores < hi) if i < n_bins-1 else (scores >= lo) & (scores <= hi) if idx.sum() == 0: bin_stats.append(( (lo+hi)/2, np.nan, np.nan, 0 )) continue conf = scores[idx].mean() acc = labels[idx].mean() ece += (idx.mean()) * abs(acc - conf) bin_stats.append(((lo+hi)/2, conf, acc, idx.sum())) return ece, bin_stats