reverse unnecessary changes

examples/LennardJones/LJ_inference_plots.py

@@ -102,25 +102,6 @@ def getcolordensity(xdata, ydata):
     return hist2d_norm
 
 
-from sklearn.metrics import r2_score
-
-
-def get_r2(energy_true_list, energy_pred_list, forces_true_list, forces_pred_list):
-    # Convert inputs to numpy arrays
-    energy_true_list = np.array(energy_true_list)
-    energy_pred_list = np.array(energy_pred_list)
-    forces_true_list = np.array(forces_true_list)
-    forces_pred_list = np.array(forces_pred_list)
-
-    # Compute R^2 for energy
-    energy_r2 = r2_score(energy_true_list, energy_pred_list)
-
-    # Compute R^2 for forces (flatten both arrays for 1D comparison)
-    forces_r2 = r2_score(forces_true_list.flatten(), forces_pred_list.flatten())
-
-    return energy_r2, forces_r2
-
-
 if __name__ == "__main__":
 
     modelname = "LJ"
@@ -202,7 +183,7 @@ def get_r2(energy_true_list, energy_pred_list, forces_true_list, forces_pred_lis
     variable_index = 0
     # for output_name, output_type, output_dim in zip(config["NeuralNetwork"]["Variables_of_interest"]["output_names"], config["NeuralNetwork"]["Variables_of_interest"]["type"], config["NeuralNetwork"]["Variables_of_interest"]["output_dim"]):
 
-    # test_MAE = 0.0
+    test_MAE = 0.0
 
     num_samples = len(testset)
     energy_true_list = []
@@ -216,7 +197,7 @@ def get_r2(energy_true_list, energy_pred_list, forces_true_list, forces_pred_lis
             0
         ]  # Note that this is sensitive to energy and forces prediction being single-task (current requirement)
         energy_pred = torch.sum(node_energy_pred, dim=0).float()
-        # test_MAE += torch.norm(energy_pred - data.energy, p=1).item() / len(testset)
+        test_MAE += torch.norm(energy_pred - data.energy, p=1).item() / len(testset)
         # predicted.backward(retain_graph=True)
         # gradients = data.pos.grad
         grads_energy = torch.autograd.grad(
@@ -231,12 +212,6 @@ def get_r2(energy_true_list, energy_pred_list, forces_true_list, forces_pred_lis
         forces_pred_list.extend((-grads_energy).flatten().tolist())
         forces_true_list.extend(data.forces.flatten().tolist())
 
-    test_energy_r2, test_force_r2 = get_r2(
-        energy_true_list, energy_pred_list, forces_true_list, forces_pred_list
-    )
-    print(f"Test R2 energy: ", test_energy_r2)
-    print(f"Test R2 forces: ", test_force_r2)
-
     hist2d_norm = getcolordensity(energy_true_list, energy_pred_list)
 
     fig, ax = plt.subplots()
@@ -246,12 +221,12 @@ def get_r2(energy_true_list, energy_pred_list, forces_true_list, forces_pred_lis
     plt.colorbar()
     plt.xlabel("True values")
     plt.ylabel("Predicted values")
-    plt.title(f"Energy")
+    plt.title(f"energy")
     plt.draw()
     plt.tight_layout()
     plt.savefig(f"./energy_Scatterplot" + ".png", dpi=400)
 
-    # print(f"Test MAE energy: ", test_MAE)
+    print(f"Test MAE energy: ", test_MAE)
 
     hist2d_norm = getcolordensity(forces_pred_list, forces_true_list)
     fig, ax = plt.subplots()