Update Qnn model data preparation to include unsqueeze for tensor dimensions; replace Qmlp with QCNN in main.py; add diagram generation script
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@ -40,11 +40,11 @@ class Qnn(nn.Module):
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def __prepare_data(self):
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# 将data转换为tensor形式
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X_train_tensor = torch.tensor(self.X_train, dtype=torch.float32)
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X_train_tensor = torch.tensor(self.X_train, dtype=torch.float32).unsqueeze(1)
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self.y_train = self.LABEL_ENCODER.fit_transform(self.y_train)
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y_train_tensor = torch.tensor(self.y_train, dtype=torch.long)
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X_test_tensor = torch.tensor(self.X_test, dtype=torch.float32)
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X_test_tensor = torch.tensor(self.X_test, dtype=torch.float32).unsqueeze(1)
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self.y_test = self.LABEL_ENCODER.transform(self.y_test)
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y_test_tensor = torch.tensor(self.y_test, dtype=torch.long)
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16
main.py
16
main.py
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@ -1,4 +1,4 @@
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from Qtorch.Models.Qmlp import Qmlp
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from Qtorch.Models.Qcnn import QCNN
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from Qfunctions.divSet import divSet
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from Qfunctions.loaData import load_data
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from Qfunctions.saveToxlsx import save_to_xlsx as save_to_xlsx
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@ -14,17 +14,17 @@ def main():
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data=data, labels=label_names, test_size= 0.3
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)
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model = Qmlp(
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X_train=X_train, X_test=X_test, y_train=y_train, y_test= y_test,
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hidden_layers = [16],
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dropout_rate=0
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)
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# model = QCNN
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# model = Qmlp(
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# X_train=X_train, X_test=X_test, y_train=y_train, y_test= y_test,
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# hidden_layers = [16],
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# dropout_rate=0
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# )
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model = QCNN(
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X_train=X_train, X_test=X_test, y_train=y_train, y_test= y_test,
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dropout_rate=0
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)
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pca_2d, pca_3d = model.get_PCA()
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model.fit(300)
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@ -0,0 +1,171 @@
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import matplotlib.pyplot as plt
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import matplotlib.patches as patches
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def draw_diagram():
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# Setup the figure
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fig, ax = plt.subplots(figsize=(10, 8))
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ax.set_xlim(0, 10)
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ax.set_ylim(0, 8)
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ax.axis('off') # Turn off axis
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# Font settings
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font_formula = {'family': 'sans-serif', 'weight': 'bold', 'size': 14}
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font_label = {'family': 'sans-serif', 'weight': 'bold', 'size': 16}
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# --- PART 1: TOP LEFT (The "Acrylate" Base) ---
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# Replacing the SiO2 Block with an Acrylate Group structure
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# We will draw a stylized Acrylic Acid molecule acting as the "Anchor"
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# Label "A"
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ax.text(1.0, 7.5, "A", **font_label)
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# Label "Acrylate" (replaces SiO2)
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ax.text(1.0, 4.5, "Acrylate\n(丙烯酸酯)", ha='center', va='center', fontsize=14, weight='bold')
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# Draw Acrylate structure (Vertical orientation to mimic the wall)
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# CH2=CH-C(=O)-OH
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# C=C
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ax.text(1.5, 6.5, "CH", **font_formula, ha='right')
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ax.text(1.6, 6.4, "2", fontsize=10, weight='bold', ha='left') # subscript
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ax.plot([1.5, 1.5], [6.3, 5.8], 'k-', lw=2) # Double bond line 1
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ax.plot([1.4, 1.4], [6.3, 5.8], 'k-', lw=2) # Double bond line 2
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ax.text(1.5, 5.6, "CH", **font_formula, ha='center')
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ax.plot([1.5, 1.5], [5.4, 4.9], 'k-', lw=2) # Single bond
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ax.text(1.5, 4.7, "C", **font_formula, ha='center')
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# Carbonyl O
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ax.plot([1.4, 1.1], [4.7, 4.7], 'k-', lw=2) # Double bond to O (sideways)
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ax.plot([1.4, 1.1], [4.8, 4.8], 'k-', lw=2)
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ax.text(0.9, 4.7, "O", **font_formula, ha='center', va='center')
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# Hydroxyl OH (The reactive site)
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ax.plot([1.6, 1.9], [4.7, 4.7], 'k-', lw=2)
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ax.text(2.1, 4.7, "OH", **font_formula, ha='left', va='center')
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# --- PART 2: TOP RIGHT (The Fluorinated Alcohol) ---
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# Replacing FDTES with Perfluoroethylethanol (C2F5-CH2-CH2-OH)
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# Structure: HO - CH2 - CH2 - CF2 - CF3
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# The Plus Sign
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ax.text(3.5, 5.5, "+", fontsize=40, weight='bold', color='#0070C0', ha='center')
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# Start coordinates for alcohol
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start_x = 4.5
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y_level = 5.5
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# HO-
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ax.text(start_x, y_level, "HO", **font_formula, ha='right')
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ax.plot([start_x + 0.1, start_x + 0.5], [y_level, y_level], 'k-', lw=2)
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# -CH2-
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ax.text(start_x + 0.8, y_level, "CH", **font_formula, ha='center')
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ax.text(start_x + 1.05, y_level-0.1, "2", fontsize=10, weight='bold')
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ax.plot([start_x + 1.2, start_x + 1.6], [y_level, y_level], 'k-', lw=2)
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# -CH2-
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ax.text(start_x + 1.9, y_level, "CH", **font_formula, ha='center')
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ax.text(start_x + 2.15, y_level-0.1, "2", fontsize=10, weight='bold')
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ax.plot([start_x + 2.3, start_x + 2.7], [y_level, y_level], 'k-', lw=2)
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# -CF2- (Perfluoro group starts)
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ax.text(start_x + 3.0, y_level, "C", **font_formula, ha='center')
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# F on top
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ax.plot([start_x + 3.0, start_x + 3.0], [y_level + 0.2, y_level + 0.5], 'k-', lw=2)
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ax.text(start_x + 3.0, y_level + 0.6, "F", **font_formula, ha='center')
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# F on bottom
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ax.plot([start_x + 3.0, start_x + 3.0], [y_level - 0.2, y_level - 0.5], 'k-', lw=2)
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ax.text(start_x + 3.0, y_level - 0.8, "F", **font_formula, ha='center')
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ax.plot([start_x + 3.3, start_x + 3.7], [y_level, y_level], 'k-', lw=2)
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# -CF3 (End of chain)
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ax.text(start_x + 4.0, y_level, "C", **font_formula, ha='center')
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# F on top
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ax.plot([start_x + 4.0, start_x + 4.0], [y_level + 0.2, y_level + 0.5], 'k-', lw=2)
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ax.text(start_x + 4.0, y_level + 0.6, "F", **font_formula, ha='center')
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# F on bottom
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ax.plot([start_x + 4.0, start_x + 4.0], [y_level - 0.2, y_level - 0.5], 'k-', lw=2)
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ax.text(start_x + 4.0, y_level - 0.8, "F", **font_formula, ha='center')
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# F on right
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ax.plot([start_x + 4.2, start_x + 4.5], [y_level, y_level], 'k-', lw=2)
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ax.text(start_x + 4.7, y_level, "F", **font_formula, ha='center')
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# --- PART 3: THE ARROW ---
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ax.arrow(5.0, 4.0, 0, -1.0, head_width=0.3, head_length=0.3, fc='#0070C0', ec='#0070C0', lw=3)
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# --- PART 4: THE PRODUCT (Bottom) ---
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# Fluorinated Acrylate Monomer
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prod_y = 1.5
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# Acrylate part (Left side of product)
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ax.text(1.5, prod_y + 1.0, "CH", **font_formula, ha='right')
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ax.text(1.6, prod_y + 0.9, "2", fontsize=10, weight='bold', ha='left')
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ax.plot([1.5, 1.5], [prod_y + 0.8, prod_y + 0.3], 'k-', lw=2)
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ax.plot([1.4, 1.4], [prod_y + 0.8, prod_y + 0.3], 'k-', lw=2)
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ax.text(1.5, prod_y + 0.1, "CH", **font_formula, ha='center')
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ax.plot([1.5, 1.5], [prod_y - 0.1, prod_y - 0.6], 'k-', lw=2)
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ax.text(1.5, prod_y - 0.8, "C", **font_formula, ha='center')
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# Carbonyl O
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ax.plot([1.4, 1.1], [prod_y - 0.8, prod_y - 0.8], 'k-', lw=2)
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ax.plot([1.4, 1.1], [prod_y - 0.7, prod_y - 0.7], 'k-', lw=2)
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ax.text(0.9, prod_y - 0.8, "O", **font_formula, ha='center', va='center')
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# Ester Oxygen (Replacing the OH group interaction)
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ax.plot([1.7, 2.0], [prod_y - 0.8, prod_y - 0.8], 'k-', lw=2)
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ax.text(2.2, prod_y - 0.8, "O", **font_formula, ha='center', va='center')
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# Link to Spacer
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ax.plot([2.4, 3.5], [prod_y - 0.8, prod_y - 0.8], 'k-', lw=2) # Long bond to accommodate layout
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# Fluorinated Chain (Right side of product)
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# -CH2-
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ax.text(3.8, prod_y - 0.8, "CH", **font_formula, ha='center', va='center')
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ax.text(4.05, prod_y - 0.9, "2", fontsize=10, weight='bold')
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ax.plot([4.2, 4.6], [prod_y - 0.8, prod_y - 0.8], 'k-', lw=2)
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# -CH2-
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ax.text(4.9, prod_y - 0.8, "CH", **font_formula, ha='center', va='center')
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ax.text(5.15, prod_y - 0.9, "2", fontsize=10, weight='bold')
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ax.plot([5.3, 5.7], [prod_y - 0.8, prod_y - 0.8], 'k-', lw=2)
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# -CF2-
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ax.text(6.0, prod_y - 0.8, "C", **font_formula, ha='center', va='center')
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# F top/bottom
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ax.plot([6.0, 6.0], [prod_y - 0.6, prod_y - 0.3], 'k-', lw=2)
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ax.text(6.0, prod_y - 0.1, "F", **font_formula, ha='center')
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ax.plot([6.0, 6.0], [prod_y - 1.0, prod_y - 1.3], 'k-', lw=2)
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ax.text(6.0, prod_y - 1.6, "F", **font_formula, ha='center')
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ax.plot([6.3, 6.7], [prod_y - 0.8, prod_y - 0.8], 'k-', lw=2)
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# -CF3
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ax.text(7.0, prod_y - 0.8, "C", **font_formula, ha='center', va='center')
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# F top/bottom
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ax.plot([7.0, 7.0], [prod_y - 0.6, prod_y - 0.3], 'k-', lw=2)
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ax.text(7.0, prod_y - 0.1, "F", **font_formula, ha='center')
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ax.plot([7.0, 7.0], [prod_y - 1.0, prod_y - 1.3], 'k-', lw=2)
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ax.text(7.0, prod_y - 1.6, "F", **font_formula, ha='center')
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# F right
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ax.plot([7.2, 7.5], [prod_y - 0.8, prod_y - 0.8], 'k-', lw=2)
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ax.text(7.7, prod_y - 0.8, "F", **font_formula, ha='center', va='center')
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# Save the figure
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plt.savefig("reaction_diagram.png", bbox_inches='tight', dpi=300)
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plt.close()
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if __name__ == "__main__":
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draw_diagram()
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print("Diagram generated as reaction_diagram.png")
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