From 886e29855de2c3001075d601805e067ccb8a1644 Mon Sep 17 00:00:00 2001
From: Emmanouil Theodosis <manostheodosis@gmail.com>
Date: Sat, 13 Jul 2024 14:41:51 +0300
Subject: [PATCH] Update train_egnn.py

---
 train_egnn.py | 78 ++++-----------------------------------------------
 1 file changed, 5 insertions(+), 73 deletions(-)

diff --git a/train_egnn.py b/train_egnn.py
index a1984e5..0cbc233 100644
--- a/train_egnn.py
+++ b/train_egnn.py
@@ -30,60 +30,12 @@
 sns.set_context("paper")
 sns.set(font_scale=2)
 cmap = plt.get_cmap("twilight")
-# cmap_t = plt.get_cmap("turbo")
-# cmap = plt.get_cmap("hsv")
 color_plot = sns.cubehelix_palette(4, reverse=True, rot=-0.2)
 from matplotlib import cm, rc
 
 rc("text", usetex=True)
 rc("text.latex", preamble=r"\usepackage{amsmath}")
 
-
-def zeromean(X, mean=None, std=None):
-    "Expects data in NxCxWxH."
-    if mean is None:
-        mean = X.mean(axis=(0, 2, 3))
-        std = X.std(axis=(0, 2, 3))
-        std = torch.ones(std.shape)
-
-    X = torchvision.transforms.Normalize(mean, std)(X)
-    return X, mean, std
-
-
-def standardize(X, mean=None, std=None):
-    "Expects data in NxCxWxH."
-    if mean is None:
-        mean = X.mean(axis=(0, 2, 3))
-        std = X.std(axis=(0, 2, 3))
-
-    X = torchvision.transforms.Normalize(mean, std)(X)
-    return X, mean, std
-
-
-def standardize_y(Y, mean=None, std=None):
-    "Expects data in Nx1."
-    if mean is None:
-        mean = Y.min()
-        std = Y.max() - Y.min()
-
-    Y = (Y - mean) / std
-    return Y, mean, std
-
-
-def whiten(X, zca=None, mean=None, eps=1e-8):
-    "Expects data in NxCxWxH."
-    os = X.shape
-    X = X.reshape(os[0], -1)
-
-    if zca is None:
-        mean = X.mean(dim=0)
-        cov = np.cov(X, rowvar=False)
-        U, S, V = np.linalg.svd(cov)
-        zca = np.dot(U, np.dot(np.diag(1.0 / np.sqrt(S + eps)), U.T))
-    X = torch.Tensor(np.dot(X - mean, zca.T).reshape(os))
-    return X, zca, mean
-
-
 def lattice_nbr(grid_size):
     """dxd edge list (periodic)"""
     edg = set()
@@ -124,9 +76,7 @@ def main():
     batch_size = 64
 
     ### Data loading
-    # data = np.load("data_n=10000.npy", allow_pickle=True)
-    data = np.load("data_n=10000_gauge.npy", allow_pickle=True)
-    # data = np.load("/Users/manos/data/gauge/data_n=10000.npy", allow_pickle=True)
+    data = np.load("data_n=10000.npy", allow_pickle=True)
     X, Y = data.item()["x"], data.item()["y"]
 
     tr_idx = np.random.choice(X.shape[0], int(0.8 * X.shape[0]), replace=False)
@@ -141,22 +91,6 @@ def main():
     X_te = torch.Tensor(X_te).view(-1, 1, grid_size, grid_size)
     Y_te = torch.Tensor(Y_te).view(-1, 1)
 
-    if data_norm == "standard":
-        X_tr, mean, std = standardize(X_tr)
-        X_te, _, _ = standardize(X_te, mean, std)
-    elif data_norm == "zeromean":
-        X_tr, mean, std = zeromean(X_tr)
-        X_te, _, _ = zeromean(X_te, mean, std)
-    elif data_norm == "whiten":
-        X_tr, mean, std = standardize(X_tr)
-        X_te, _, _ = standardize(X_te, mean, std)
-
-        X_tr, zca, mean = whiten(X_tr)
-        X_te, _, _ = whiten(X_te, zca, mean)
-    elif data_norm == "y":
-        Y_tr, mean, std = standardize_y(Y_tr)
-        Y_te, _, _ = standardize_y(Y_te, mean, std)
-
     train_dl = torch.utils.data.DataLoader(
         torch.utils.data.TensorDataset(X_tr, Y_tr),
         batch_size=batch_size,
@@ -192,7 +126,6 @@ def main():
     ).to(device)
 
     opt = optim.Adam(model.parameters(), lr=1e-3, weight_decay=0.0001)
-    # opt = optim.SGD(model.parameters(), lr=1e-3, weight_decay=0.0001, momentum=0.9)
     schd = optim.lr_scheduler.MultiStepLR(
         opt, [int(1 / 2 * epochs), int(3 / 4 * epochs)], gamma=0.1
     )
@@ -206,8 +139,8 @@ def main():
     prev = start
 
     # generate gauge field
-    prod = 0.75  # 0.25
-    add = 0  # .25
+    prod = 0.75
+    add = 0
 
     # apply gauge
     t = np.linspace(0, 1, grid_size)
@@ -241,7 +174,7 @@ def main():
                 .float()
                 .to(device)
             )
-            x_t = x  # + field_x_c + field_y_c
+            x_t = x  + field_x_c + field_y_c
 
             # EGNN expects data as (N * grid_size * grid_size, 2)
             x = x_t.view(batch_size_t * grid_size * grid_size, 1)
@@ -291,7 +224,7 @@ def main():
                     .float()
                     .to(device)
                 )
-                x_t = x  # + field_x_c + field_y_c
+                x_t = x + field_x_c + field_y_c
 
                 # EGNN expects data as (N * grid_size * grid_size, 2)
                 x = x_t.view(batch_size_t * grid_size * grid_size, 1)
@@ -347,6 +280,5 @@ def main():
     plt.savefig("loss.pdf", bbox_inches="tight")
     plt.close()
 
-
 if __name__ == "__main__":
     main()