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b/CVResults/FieldA/DualAQD/weights-DualAQD-FieldA-9_historyPICP.npy differ diff --git a/CVResults/FieldA/DualAQD/weights-DualAQD-FieldA-9_historyPICPtr.npy b/CVResults/FieldA/DualAQD/weights-DualAQD-FieldA-9_historyPICPtr.npy new file mode 100644 index 0000000..b60d5eb Binary files /dev/null and b/CVResults/FieldA/DualAQD/weights-DualAQD-FieldA-9_historyPICPtr.npy differ diff --git a/CVResults/FieldA/DualAQD/weights-DualAQD-FieldA-9_validationMSE b/CVResults/FieldA/DualAQD/weights-DualAQD-FieldA-9_validationMSE new file mode 100644 index 0000000..57fb838 Binary files /dev/null and b/CVResults/FieldA/DualAQD/weights-DualAQD-FieldA-9_validationMSE differ diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3.txt b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3.txt new file mode 100644 index 0000000..306add8 --- /dev/null +++ b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3.txt @@ -0,0 +1,6 @@ +Global Impact of feature 1 (slope) on responsivity of feature 0 = 13.7600 (+/- 1.7929) +Global Impact of feature 2 (tpi) on responsivity of feature 0 = 9.4200 (+/- 1.5348) +Global Impact of feature 3 (aspect_rad) on responsivity of feature 0 = 43.3800 (+/- 1.5217) +Global Impact of feature 4 (prec_cy_g) on responsivity of feature 0 = 12.9800 (+/- 1.7331) +Global Impact of feature 5 (vv_cy_f) on responsivity of feature 0 = 15.3200 (+/- 1.7394) +Global Impact of feature 6 (vh_cy_f) on responsivity of feature 0 = 14.0000 (+/- 1.5047) diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3_fold-11.npy b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3_fold-11.npy new file mode 100644 index 0000000..038b26f Binary files /dev/null and b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3_fold-11.npy differ diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6.txt b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6.txt new file mode 100644 index 0000000..8b61c21 --- /dev/null +++ b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6.txt @@ -0,0 +1,6 @@ +Global Impact of feature 1 (slope) on responsivity of feature 0 = 15.7000 (+/- 2.9655) +Global Impact of feature 2 (tpi) on responsivity of feature 0 = 18.3000 (+/- 3.4296) +Global Impact of feature 3 (aspect_rad) on responsivity of feature 0 = 33.5000 (+/- 2.7148) +Global Impact of feature 4 (prec_cy_g) on responsivity of feature 0 = 0.6800 (+/- 0.2993) +Global Impact of feature 5 (vv_cy_f) on responsivity of feature 0 = 17.9600 (+/- 4.8578) +Global Impact of feature 6 (vh_cy_f) on responsivity of feature 0 = 19.6600 (+/- 3.0372) diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6_fold-11.npy b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6_fold-11.npy new file mode 100644 index 0000000..6c43acc Binary files /dev/null and b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6_fold-11.npy differ diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7.txt b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7.txt new file mode 100644 index 0000000..306add8 --- /dev/null +++ b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7.txt @@ -0,0 +1,6 @@ +Global Impact of feature 1 (slope) on responsivity of feature 0 = 13.7600 (+/- 1.7929) +Global Impact of feature 2 (tpi) on responsivity of feature 0 = 9.4200 (+/- 1.5348) +Global Impact of feature 3 (aspect_rad) on responsivity of feature 0 = 43.3800 (+/- 1.5217) +Global Impact of feature 4 (prec_cy_g) on responsivity of feature 0 = 12.9800 (+/- 1.7331) +Global Impact of feature 5 (vv_cy_f) on responsivity of feature 0 = 15.3200 (+/- 1.7394) +Global Impact of feature 6 (vh_cy_f) on responsivity of feature 0 = 14.0000 (+/- 1.5047) diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7_fold-11.npy b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7_fold-11.npy new file mode 100644 index 0000000..038b26f Binary files /dev/null and b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7_fold-11.npy differ diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8.txt b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8.txt new file mode 100644 index 0000000..01adf31 --- /dev/null +++ b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8.txt @@ -0,0 +1,6 @@ +Global Impact of feature 1 (slope) on responsivity of feature 0 = 19.2000 (+/- 3.1228) +Global Impact of feature 2 (tpi) on responsivity of feature 0 = 18.8200 (+/- 4.2731) +Global Impact of feature 3 (aspect_rad) on responsivity of feature 0 = 36.4600 (+/- 2.4365) +Global Impact of feature 4 (prec_cy_g) on responsivity of feature 0 = 1.1200 (+/- 0.5231) +Global Impact of feature 5 (vv_cy_f) on responsivity of feature 0 = 21.3400 (+/- 5.9066) +Global Impact of feature 6 (vh_cy_f) on responsivity of feature 0 = 20.7600 (+/- 3.0552) diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8_fold-11.npy b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8_fold-11.npy new file mode 100644 index 0000000..1611eff Binary files /dev/null and b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8_fold-11.npy differ diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-1.txt b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-1.txt new file mode 100644 index 0000000..9cfafde --- /dev/null +++ b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-1.txt @@ -0,0 +1,6 @@ +Global Impact of feature 1 (slope) on responsivity of feature 0 = 24.6600 (+/- 3.4676) +Global Impact of feature 2 (tpi) on responsivity of feature 0 = 22.4200 (+/- 4.6891) +Global Impact of feature 3 (aspect_rad) on responsivity of feature 0 = 41.3800 (+/- 2.9236) +Global Impact of feature 4 (prec_cy_g) on responsivity of feature 0 = 2.2400 (+/- 1.2387) +Global Impact of feature 5 (vv_cy_f) on responsivity of feature 0 = 25.4600 (+/- 6.4919) +Global Impact of feature 6 (vh_cy_f) on responsivity of feature 0 = 22.7400 (+/- 2.9611) diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-1_fold-11.npy b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-1_fold-11.npy new file mode 100644 index 0000000..b38aa0c Binary files /dev/null and b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-1_fold-11.npy differ diff --git a/CVResults/FieldA/MCDropout/Responsivity_feature-0/Local_Ids_s-0_sample_matrix_fold-1.npy b/CVResults/FieldA/MCDropout/Responsivity_feature-0/Local_Ids_s-0_sample_matrix_fold-1.npy new file mode 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b/CVResults/FieldA/MCDropout/regression_report-MCDropout-FieldA.txt new file mode 100644 index 0000000..c7b1c3b --- /dev/null +++ b/CVResults/FieldA/MCDropout/regression_report-MCDropout-FieldA.txt @@ -0,0 +1,3 @@ +Overall MSE 147.245937 (+/- 8.167470) +Overall PICP 0.943636 (+/- 0.003799) +Overall MPIW 47.058537 (+/- 1.423659) \ No newline at end of file diff --git a/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3.txt b/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3.txt new file mode 100644 index 0000000..306add8 --- /dev/null +++ b/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3.txt @@ -0,0 +1,6 @@ +Global Impact of feature 1 (slope) on responsivity of feature 0 = 13.7600 (+/- 1.7929) +Global Impact of feature 2 (tpi) on responsivity of feature 0 = 9.4200 (+/- 1.5348) +Global Impact of feature 3 (aspect_rad) on responsivity of feature 0 = 43.3800 (+/- 1.5217) +Global Impact of feature 4 (prec_cy_g) on responsivity of feature 0 = 12.9800 (+/- 1.7331) +Global Impact of feature 5 (vv_cy_f) on responsivity of feature 0 = 15.3200 (+/- 1.7394) +Global Impact of feature 6 (vh_cy_f) on responsivity of feature 0 = 14.0000 (+/- 1.5047) diff --git a/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3_fold-11.npy b/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3_fold-11.npy new file mode 100644 index 0000000..038b26f Binary files /dev/null and b/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.3_fold-11.npy differ diff --git a/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7.txt b/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7.txt new file mode 100644 index 0000000..306add8 --- /dev/null +++ b/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7.txt @@ -0,0 +1,6 @@ +Global Impact of feature 1 (slope) on responsivity of feature 0 = 13.7600 (+/- 1.7929) +Global Impact of feature 2 (tpi) on responsivity of feature 0 = 9.4200 (+/- 1.5348) +Global Impact of feature 3 (aspect_rad) on responsivity of feature 0 = 43.3800 (+/- 1.5217) +Global Impact of feature 4 (prec_cy_g) on responsivity of feature 0 = 12.9800 (+/- 1.7331) +Global Impact of feature 5 (vv_cy_f) on responsivity of feature 0 = 15.3200 (+/- 1.7394) +Global Impact of feature 6 (vh_cy_f) on responsivity of feature 0 = 14.0000 (+/- 1.5047) diff --git a/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7_fold-11.npy b/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7_fold-11.npy new file mode 100644 index 0000000..038b26f Binary files /dev/null and b/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.7_fold-11.npy differ diff --git a/CVResults/FieldA/MCDropout/temp/Responsivity_feature-0/Local_Ids_s-0_sample_matrix_fold-1.npy 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b/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6.txt @@ -0,0 +1,6 @@ +Global Impact of feature 1 (slope) on responsivity of feature 0 = 13.0600 (+/- 4.9800) +Global Impact of feature 2 (tpi) on responsivity of feature 0 = 82.5400 (+/- 9.5574) +Global Impact of feature 3 (aspect_rad) on responsivity of feature 0 = 1.7800 (+/- 1.4239) +Global Impact of feature 4 (prec_cy_g) on responsivity of feature 0 = 5.5000 (+/- 7.0275) +Global Impact of feature 5 (vv_cy_f) on responsivity of feature 0 = 8.2800 (+/- 5.3113) +Global Impact of feature 6 (vh_cy_f) on responsivity of feature 0 = 0.8000 (+/- 0.6387) diff --git a/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6_fold-11.npy b/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6_fold-11.npy new file mode 100644 index 0000000..0d41f22 Binary files /dev/null and b/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6_fold-11.npy differ diff --git a/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8.txt b/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8.txt new file mode 100644 index 0000000..5ce14be --- /dev/null +++ b/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8.txt @@ -0,0 +1,6 @@ +Global Impact of feature 1 (slope) on responsivity of feature 0 = 17.0600 (+/- 6.8311) +Global Impact of feature 2 (tpi) on responsivity of feature 0 = 82.2000 (+/- 11.2467) +Global Impact of feature 3 (aspect_rad) on responsivity of feature 0 = 3.2400 (+/- 1.8413) +Global Impact of feature 4 (prec_cy_g) on responsivity of feature 0 = 10.4600 (+/- 8.1580) +Global Impact of feature 5 (vv_cy_f) on responsivity of feature 0 = 12.4400 (+/- 6.0112) +Global Impact of feature 6 (vh_cy_f) on responsivity of feature 0 = 1.8000 (+/- 0.9033) diff --git a/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8_fold-11.npy b/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8_fold-11.npy new file mode 100644 index 0000000..933a45a Binary files /dev/null and b/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8_fold-11.npy differ diff --git a/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-1.txt b/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-1.txt new file mode 100644 index 0000000..bf0a4db --- /dev/null +++ b/CVResults/FieldB/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-1.txt @@ -0,0 +1,6 @@ +Global Impact of feature 1 (slope) on responsivity of feature 0 = 22.4600 (+/- 8.5809) +Global Impact of feature 2 (tpi) on responsivity of feature 0 = 81.9600 (+/- 10.4934) +Global Impact of feature 3 (aspect_rad) on responsivity of feature 0 = 4.5800 (+/- 2.3383) +Global Impact of feature 4 (prec_cy_g) on responsivity of feature 0 = 16.4400 (+/- 9.1362) +Global Impact of feature 5 (vv_cy_f) on responsivity of feature 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file mode 100644 index 0000000..210856b --- /dev/null +++ b/CVResults/Synth/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.4.txt @@ -0,0 +1,4 @@ +Global Impact of feature 1 (x2) on responsivity of feature 0 = 33.6600 (+/- 1.4968) +Global Impact of feature 2 (x3) on responsivity of feature 0 = 76.9600 (+/- 1.4051) +Global Impact of feature 3 (x4) on responsivity of feature 0 = 2.9200 (+/- 0.7167) +Global Impact of feature 4 (x5) on responsivity of feature 0 = 0.4000 (+/- 0.1549) diff --git a/CVResults/Synth/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.4_fold-11.npy b/CVResults/Synth/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.4_fold-11.npy new file mode 100644 index 0000000..2442e36 Binary files /dev/null and b/CVResults/Synth/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.4_fold-11.npy differ diff --git a/CVResults/Synth/MCDropout/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6.txt 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a/CVResults/Synth/MCDropout/weights-MCDropout-Synth-9_historyMSEtr.npy b/CVResults/Synth/MCDropout/weights-MCDropout-Synth-9_historyMSEtr.npy new file mode 100644 index 0000000..1bed240 Binary files /dev/null and b/CVResults/Synth/MCDropout/weights-MCDropout-Synth-9_historyMSEtr.npy differ diff --git a/CVResults/Synth/MCDropout/weights-MCDropout-Synth-9_validationMSE b/CVResults/Synth/MCDropout/weights-MCDropout-Synth-9_validationMSE new file mode 100644 index 0000000..706e823 Binary files /dev/null and b/CVResults/Synth/MCDropout/weights-MCDropout-Synth-9_validationMSE differ diff --git a/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.4.txt b/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.4.txt new file mode 100644 index 0000000..3039285 --- /dev/null +++ b/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.4.txt @@ -0,0 +1,4 @@ +Global Impact of feature 1 (x2) on responsivity of feature 0 = 30.1000 (+/- 1.4567) +Global Impact of feature 2 (x3) on responsivity of feature 0 = 60.2800 (+/- 1.4372) +Global Impact of feature 3 (x4) on responsivity of feature 0 = 14.2000 (+/- 1.3943) +Global Impact of feature 4 (x5) on responsivity of feature 0 = 0.6200 (+/- 0.2441) diff --git a/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.4_fold-11.npy b/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.4_fold-11.npy new file mode 100644 index 0000000..11892bd Binary files /dev/null and b/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.4_fold-11.npy differ diff --git a/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6.txt b/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6.txt new file mode 100644 index 0000000..6c3d74c --- /dev/null +++ b/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6.txt @@ -0,0 +1,4 @@ +Global Impact of feature 1 (x2) on responsivity of feature 0 = 35.0200 (+/- 1.5911) +Global Impact of feature 2 (x3) on responsivity of feature 0 = 70.2400 (+/- 2.2782) +Global Impact of feature 3 (x4) on responsivity of feature 0 = 15.8600 (+/- 1.2265) +Global Impact of feature 4 (x5) on responsivity of feature 0 = 0.8200 (+/- 0.3736) diff --git a/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6_fold-11.npy b/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6_fold-11.npy new file mode 100644 index 0000000..13ee690 Binary files /dev/null and b/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.6_fold-11.npy differ diff --git a/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8.txt b/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8.txt new file mode 100644 index 0000000..9394f4b --- /dev/null +++ b/CVResults/Synth/temp/Responsivity_feature-0/Global_Ids_s-0_epsi-0.8.txt @@ -0,0 +1,4 @@ +Global Impact of feature 1 (x2) on responsivity of feature 0 = 45.3000 (+/- 1.4622) +Global Impact of feature 2 (x3) on responsivity 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h5py +import numpy as np +# import matplotlib.pyplot as plt + + +class DataLoader: + + def __init__(self, name): + self.X, self.Y, self.types, self.names, self.modelType = np.zeros(0), np.zeros(0), None, None, None + if name == "Synth": + self.synthetic() + self.modelType = "NN" + elif name == "FieldA": + self.fieldA() + self.modelType = "Hyper3DNetLiteReg" + elif name == "FieldB": + self.fieldB() + self.modelType = "Hyper3DNetLiteReg" + + # Shuffle dataset + indexes = np.arange(len(self.X)) + np.random.seed(7) + np.random.shuffle(indexes) + self.X = self.X[indexes] + self.Y = self.Y[indexes] + + def fieldA(self): + hdf5_file = h5py.File('Datasets//fieldA_dataset.hdf5', mode='r') + X = np.array(hdf5_file["data"][...]).astype(np.float32) + Y = np.array(hdf5_file["target"][...]) + # Remove inputs where y==0 + valid = [np.all(Y[ind, :, :] > 0) for ind in range(Y.shape[0])] + valid = np.where(valid)[0] + self.X = X[valid][:, :, [0, 1, 3, 4, 5, 6, 7], :, :] + self.Y = Y[valid][:, :, :] + self.names = ['aa_n', 'slope', 'tpi', 'aspect_rad', 'prec_cy_g', 'vv_cy_f', 'vh_cy_f'] + self.types = ['real'] * self.X.shape[2] + # Code to save dataset + # import h5py + # hdf5_path = 'fieldA_dataset.hdf5' + # hdf5_file = h5py.File(hdf5_path, mode='w') + # hdf5_file.create_dataset("data", trainx.shape, np.float32) + # hdf5_file.create_dataset("target", train_y.shape, np.float32) + # hdf5_file["target"][:, ...] = train_y # Save yield data + # hdf5_file["data"][:, ...] = trainx # Save agg data + # hdf5_file.close() + + def fieldB(self): + hdf5_file = h5py.File('Datasets//fieldB_dataset.hdf5', mode='r') + X = np.array(hdf5_file["data"][...]).astype(np.float32) + Y = np.array(hdf5_file["target"][...]) + # Remove inputs where y==0 + valid = [np.all(Y[ind, :, :] > 0) for ind in range(Y.shape[0])] + valid = np.where(valid)[0] + self.X = X[valid][:, :, [0, 1, 3, 4, 5, 6, 7], :, :] + self.Y = Y[valid][:, :, :] + self.names = ['aa_n', 'slope', 'tpi', 'aspect_rad', 'prec_cy_g', 'vv_cy_f', 'vh_cy_f'] + self.types = ['real'] * self.X.shape[2] + + def synthetic(self, n=10000): + def sigmoid(x): + return 1 / (1 + np.exp(-x)) + np.random.seed(7) + # Define features + x1 = np.random.uniform(0, 1, size=n) # x1 \in [0, 1] + x2 = np.random.uniform(-3, 3, size=n) # x2 \in [1, 2] + x3 = np.random.uniform(1, 2, size=n) # x3 \in [1, 2] + x4 = np.random.uniform(1, 2, size=n) # x4 \in [1, 2] + x5 = np.random.uniform(0, 2, size=n) # x5 \in [1, 2] + self.X = np.array([x1, x2, x3, x4, x5]).T + # Calculate output + self.Y = sigmoid((10 * x1 - 5) + x2) * (x3 ** 2) * x4 + 10 * x5 + self.names = ['x1', 'x2', 'x3', 'x4', 'x5'] + self.types = ['real'] * self.X.shape[1] + # Draw target response curves + # Y = np.zeros((n, 50)) + # for i, x in enumerate(self.X): + # xvector = np.repeat(np.reshape(x, (1, len(x))), 50, axis=0) + # for j, xs in enumerate(np.linspace(start=0, stop=1, num=50)): + # xvector[j, 0] = xs # Replace the s-th value + # Y[i, j] = sigmoid((10 * xvector[j, 0] - 5) + xvector[j, 1]) * (xvector[j, 2] ** 2) * xvector[j, 3] + \ + # 10 * xvector[j, 4] + # plt.figure() + # for p in Y: + # plt.plot(p - p[0]) diff --git a/Datasets/fieldA_dataset.hdf5 b/Datasets/fieldA_dataset.hdf5 new file mode 100644 index 0000000..7843837 Binary files /dev/null and b/Datasets/fieldA_dataset.hdf5 differ diff --git a/Datasets/fieldB_dataset.hdf5 b/Datasets/fieldB_dataset.hdf5 new file mode 100644 index 0000000..6045d69 Binary files /dev/null and b/Datasets/fieldB_dataset.hdf5 differ diff --git a/FDA/FDA.py b/FDA/FDA.py new file mode 100644 index 0000000..0e1c378 --- /dev/null +++ b/FDA/FDA.py @@ -0,0 +1,128 @@ +# Helper functions used for Functional Data Analysis +# import umap +import skfda +import numpy as np +from skfda.preprocessing.dim_reduction.feature_extraction import FPCA + + +def function_alignment(Rcurves: np.ndarray): + """Align response curves according to the center of PIS + @param Rcurves: Array with shape (N, num, 3) (N resp. curves with a range of num values). + Upper bound response curve: Rcurves[:, :, 0], + Lower bound response curve: Rcurves[:, :, 1], + Predicted response curve: Rcurves[:, :, 2]. + """ + # Calculate minimum value of each curve in ymean + mins = np.min(Rcurves, axis=1) # Rcurves[:, 0] + mins = np.repeat(a=np.reshape(mins, (len(mins), 1)), repeats=Rcurves.shape[1], axis=1) + # Perform alignment subtracting mins + Rcurves[:, :] -= mins + return Rcurves + + +def smooth_curves(Rcurves: np.ndarray) -> np.ndarray: + """Smooth curves using B-Spline basis representation""" + if Rcurves.ndim > 1: + num = Rcurves.shape[1] + else: + num = Rcurves.shape[0] + dataGrid = skfda.FDataGrid(data_matrix=Rcurves, grid_points=np.linspace(0, 1, num)) + basis = skfda.representation.basis.BSpline(n_basis=11) + basis_fd = dataGrid.to_basis(basis) + return basis_fd.to_grid(grid_points=np.linspace(0, 1, num)).data_matrix[:, :, 0] + + +def F_PCA(Rcurves: np.ndarray, n_components: int = 3): + """Functional-PCA""" + num = Rcurves.shape[1] + dataGrid = skfda.FDataGrid(data_matrix=Rcurves, grid_points=np.linspace(0, 1, num)) + fpca = FPCA(n_components=n_components) + transformed = fpca.fit_transform(dataGrid) + # fpca.components_.plot() + # fig = plt.figure() + # ax = fig.add_subplot(projection='3d') + # color = cm.cool(np.linspace(0, 1, len(transformed))) + # ax.scatter(transformed[:, 0], transformed[:, 1], transformed[:, 2], alpha=.1) + # c1, c2 = 50, 600 + # ax.scatter(transformed[c1, 0], transformed[c1, 1], transformed[c1, 2], s=51, c='r', alpha=1) + # ax.scatter(transformed[c2, 0], transformed[c2, 1], transformed[c2, 2], s=51, c='r', alpha=1) + # plt.figure() + # plt.plot(Rcurves[50, :]) + # plt.plot(Rcurves[600, :]) + # # Plot using UMAP + # reducer = umap.UMAP(metric='precomputed', n_components=1, n_neighbors=30, n_epochs=1000) + # distance_matrix = pairwise_distance(Rcurves) + # new_order = reducer.fit_transform(distance_matrix) + # # Sort curves according to the new order + # indices = np.argsort(new_order[:, 0]) + # plt.figure() + # color = cm.Cool(np.linspace(0, 1, len(Rcurves))) + # for c, g in Rcurves: + # plt.plot(g, c=color[c]) + return transformed, fpca + + +def lp_distance(Rcurve1, Rcurve2, p=2): + """Lp distance between two response curves + @param Rcurve1: Response curve 1. + @param Rcurve2: Response curve 2. + @param p: Value used to calculate the Lp distance. + """ + diff = np.power(np.abs(Rcurve1 - Rcurve2), p) + return np.power(np.sum(diff), 1 / p) + + +def pairwise_distance(Rcurves): + n_samples = len(Rcurves) + # Calculate distance matrix + distance_matrix = np.zeros((n_samples, n_samples)) + for i in range(n_samples): + for j in range(i): + dist = lp_distance(Rcurves[i, :], Rcurves[j, :], p=2) + distance_matrix[i, j] = dist + distance_matrix[j, i] = dist + return distance_matrix + + +def t_statistic(RCurves1, RCurves2): + """T-statistic for funcional data + @param RCurves1: Group 1 of predicted response curves. Shape: (N1, num) + @param RCurves2: Group 2 of predicted response curves. Shape: (N2, num) + """ + + # Calculate mean curves of each groups + means1 = np.mean(RCurves1[:, :, 2], axis=0) + means2 = np.mean(RCurves2[:, :, 2], axis=0) + + # Calculate standard errors + std1 = np.std(RCurves1[:, :, 2], axis=0) + std2 = np.std(RCurves2[:, :, 2], axis=0) + # Difference + diff = np.abs(means1 - means2) + # Combined standard error + std12 = np.sqrt(std1 ** 2 + std2 ** 2) + # Check if means are significantly similar throughout t + if np.all(diff - 1.96 * std12 <= 0): + return True + else: + return False + + +def permutation_Ttest(RCurves, rep: int = 10000): + Rcurves = RCurves.copy() + # Calculate base statistic + Tbase = t_statistic(Rcurves[0], Rcurves[1]) + + # Start permutations + T = np.zeros(rep) + Rcurves_joined = np.concatenate((RCurves[0], RCurves[1])) + for perm in range(rep): + # Permute and separate into two new groups + new_grouping = np.random.permutation(np.concatenate((np.zeros(len(RCurves[0]), ), np.ones(len(RCurves[1], ))))) + GroupA = Rcurves_joined[np.where(new_grouping == 0)[0]] + GroupB = Rcurves_joined[np.where(new_grouping == 1)[0]] + T[perm] = t_statistic(GroupA, GroupB) + + # Calculate mean pointwise p-value + pvalues = np.mean(T >= Tbase) + return np.mean(pvalues) diff --git a/FDA/FDAClustering.py b/FDA/FDAClustering.py new file mode 100644 index 0000000..1193748 --- /dev/null +++ b/FDA/FDAClustering.py @@ -0,0 +1,220 @@ +# import umap +import FDA.FDA +import numpy as np +import matplotlib.pyplot as plt +from matplotlib.pyplot import cm +from sklearn.cluster import AgglomerativeClustering + + +class AgglomerativeClust: + + def __init__(self, Rcurves: np.ndarray): + """ + Agglomerative clustering for functional data. + :param Rcurves: Array with shape (N, num, 3) (N resp. curves with a range of num values). + Upper bound response curve: Rcurves[:, :, 0], + Lower bound response curve: Rcurves[:, :, 1], + Predicted response curve: Rcurves[:, :, 2]. + """ + # Declare class variables + self.fdata = Rcurves + self.n_clusters = None + self.distance_matrix = None + self.n_samples, self.dim = self.fdata.shape + + self.centroids, self.centroids_ub, self.centroids_lb = None, None, None + self._centroids_old, self._centroids_ub_old, self._centroids_lb_old = None, None, None + + def pairwise_distance(self): + # Calculate distance matrix + distance_matrix = np.zeros((self.n_samples, self.n_samples)) + for i in range(self.n_samples): + for j in range(i): + dist = FDA.FDA.lp_distance(self.fdata[i, :], self.fdata[j, :], p=2) + distance_matrix[i, j] = dist + distance_matrix[j, i] = dist + self.distance_matrix = distance_matrix + + def add_row_column(self, IndependentGroups, new_cluster_centroid): + new_distance_matrix = np.zeros((self.distance_matrix.shape[0] + 1, self.distance_matrix.shape[1] + 1)) + new_distance_matrix[0:self.distance_matrix.shape[0], 0:self.distance_matrix.shape[1]] = self.distance_matrix + for g in range(len(IndependentGroups) - 1): + # Calculate distance from previous clusters to new cluster + dist = FDA.FDA.lp_distance(np.mean(IndependentGroups[g], axis=0), new_cluster_centroid) + new_distance_matrix[-1, g] = dist + new_distance_matrix[g, -1] = dist + self.distance_matrix = new_distance_matrix + + def fit(self): + """Agglomerative algorithm""" + self.pairwise_distance() + clustering = AgglomerativeClustering(n_clusters=7).fit(self.distance_matrix) + nc = len(np.unique(clustering.labels_)) + plt.figure() + color = cm.Set1(np.linspace(0, 1, nc)) + for g in range(nc): + for p in np.where(clustering.labels_ == g)[0]: + plt.plot(self.fdata[p, :], c=color[g]) + plt.figure() + nc1, nc2 = 1, 0 + for ind in np.where(clustering.labels_ == nc1)[0]: + plt.plot(self.fdata[ind, :], color='r') + for ind in np.where(clustering.labels_ == nc2)[0]: + plt.plot(self.fdata[ind, :], color='g') + + +class FuzzyCMeans: + + def __init__(self, Rcurves: np.ndarray, c: int = 2, max_it: int = 100, tol: float = 1e-4, fuzzifier: float = 2): + """ + Fuzzy C-means for functional data. + :param Rcurves: Array with shape (N, num, 3) (N resp. curves with a range of num values). + Upper bound response curve: Rcurves[:, :, 0], + Lower bound response curve: Rcurves[:, :, 1], + Predicted response curve: Rcurves[:, :, 2]. + :param c: Number of desired clusters. Defaults to 2. + :param max_it: Maximum number of iterations. + :param tol: Tolerance used to compare previous and current centroids. + :param fuzzifier: Scalar parameter used to specify the degree of fuzziness in the fuzzy algorithm. Defaults to 2. + """ + # Declare class variables + self.fdata = Rcurves[:, :, 2] + self.fdata_ub = Rcurves[:, :, 0] + self.fdata_lb = Rcurves[:, :, 1] + self.widths = (Rcurves[:, :, 0] - Rcurves[:, :, 1]) + self.n_clusters = c + self.n_samples, self.dim = self.fdata.shape + self.max_it = max_it + self.tol = tol + self.fuzzifier = fuzzifier + + self.membership_matrix = np.zeros((self.n_samples, self.n_clusters)) + self.centroids, self.centroids_ub, self.centroids_lb = None, None, None + self._centroids_old, self._centroids_ub_old, self._centroids_lb_old = None, None, None + + def _tolerance(self): + """Define tolerance based on variance of the data""" + variance = np.var(self.fdata, axis=0) + return np.mean(variance * self.tol) + + def _distance_between_centroids(self): + """Calculate all possible pairwise distances between centroids and old centroids""" + dist = [] + for n in range(self.n_clusters): + dist.append(FDA.FDA.lp_distance(self.centroids[n, :], self._centroids_old[n, :], p=2)) + return np.array(dist) + + def _prediction_from_membership(self): + return np.argmax(self.membership_matrix, axis=1, ) + + def fuzzy_silhouette(self): + labels = self._prediction_from_membership() + + # Calculate silhouette coefficient + s = np.zeros(self.n_samples) + for ns in range(self.n_samples): + # Average distance of object ns to all other objects belonging to the same cluster + indices = np.where(labels == labels[ns])[0] # Indices of samples with the same label + dist = 0 + for ind in indices: + if ind != ns: + dist += FDA.FDA.lp_distance(self.fdata[ns, :], self.fdata[ind, :], p=2) + apj = dist / (len(indices) - 1) + # Average distance of this object to all objects belonging to another cluster + min_dist = np.infty + for nc in range(self.n_clusters): + if nc != labels[ns]: + indices = np.where(labels == nc)[0] # Indices of samples with the same label + dist = 0 + for ind in indices: + dist += FDA.FDA.lp_distance(self.fdata[ns, :], self.fdata[ind, :], p=2) + dist = dist / (len(indices)) + if dist < min_dist: + min_dist = dist + bpj = min_dist + # Silhouette + s[ns] = (bpj - apj) / np.maximum(apj, bpj) + + # Calculate fuzzy silhouette + nom, den = 0, 0 + for ns in range(self.n_samples): + # Get two largest memberships + u = self.membership_matrix[ns, :] + [uqj, upj] = np.sort(u)[-2:] + nom += (upj - uqj) * s[ns] + den += (upj - uqj) + + FS = nom / den + return FS + + def fit(self, random_state=7): + """Fuzzy c-means algorithm""" + repetitions = 0 + + # Initialize centroids + c_indices = np.arange(self.n_samples) + np.random.seed(random_state) + np.random.shuffle(c_indices) + self.centroids = self.fdata[c_indices] + self.centroids_ub = self.fdata_ub[c_indices] + self.centroids_lb = self.fdata_lb[c_indices] + self._centroids_old = self.centroids.copy() + self._centroids_ub_old = self.centroids_ub.copy() + self._centroids_lb_old = self.centroids_lb.copy() + + tolerance = self._tolerance() + + # Start iterations + while repetitions == 0 \ + or (not np.all(self._distance_between_centroids() < tolerance) and repetitions < self.max_it): + self._centroids_old = self.centroids.copy() + self._centroids_ub_old = self.centroids_ub.copy() + self._centroids_lb_old = self.centroids_lb.copy() + + # Compute distance from all curves to centroids + distances_to_centroids = np.zeros((self.n_samples, self.n_clusters)) + for nc in range(self.n_clusters): + for ns in range(self.n_samples): + dist = FDA.FDA.lp_distance(self.centroids[nc, :], self.fdata[ns, :], p=2) + distances_to_centroids[ns, nc] = dist + + ################ + # Perform update + ################ + # Divisions by zero allowed + with np.errstate(divide='ignore'): + distances_to_centers_raised = (distances_to_centroids ** (2 / (1 - self.fuzzifier))) + + # Divisions infinity by infinity allowed + with np.errstate(invalid='ignore'): + self.membership_matrix[:, :] = ( + distances_to_centers_raised / np.sum(distances_to_centers_raised, axis=1, + keepdims=True, )) + # inf / inf divisions should be 1 in this context + self.membership_matrix[np.isnan(self.membership_matrix)] = 1 + + membership_matrix_raised = np.power(self.membership_matrix, self.fuzzifier, ) + + slice_denominator = ( + (slice(None),) + (np.newaxis,) * (self.fdata.ndim - 1)) + # Compute the new centroids and their corresponding PIs + self.centroids = ( + np.einsum('ij,i...->j...', membership_matrix_raised, self.fdata, ) / + np.sum(membership_matrix_raised, axis=0)[slice_denominator]) + self.centroids_ub = ( + np.einsum('ij,i...->j...', membership_matrix_raised, self.fdata_ub, ) / + np.sum(membership_matrix_raised, axis=0)[slice_denominator]) + self.centroids_lb = ( + np.einsum('ij,i...->j...', membership_matrix_raised, self.fdata_lb, ) / + np.sum(membership_matrix_raised, axis=0)[slice_denominator]) + + repetitions += 1 + + # Obtain labels + labels = self._prediction_from_membership() + highest_memberships = np.array([m[l] for m, l in zip(self.membership_matrix, labels)]) + # Get indices for each cluster + indices = [] + for nc in range(self.n_clusters): + indices.append(np.where(labels == nc)[0]) + return labels, indices, highest_memberships diff --git a/FDA/__init__.py b/FDA/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/FeatureResponsivity.py b/FeatureResponsivity.py new file mode 100644 index 0000000..82e63ec --- /dev/null +++ b/FeatureResponsivity.py @@ -0,0 +1,348 @@ +import os +import sys +import time +import utils +import torch +import numpy as np +from FDA import FDA +from skfda import FDataGrid +from tqdm import trange +import matplotlib.pyplot as plt +from DataLoader import DataLoader +from models.NNModel import NNModel +from itertools import combinations +from sklearn.model_selection import KFold +from MOO import MixedVarsMOO, response_curves +from multiprocessing.pool import ThreadPool +from pymoo.core.problem import StarmapParallelization + +from pymoo.optimize import minimize +from pymoo.algorithms.moo.nsga2 import NSGA2 +# from pymoo.visualization.scatter import Scatter +from pymoo.core.mixed import MixedVariableMating, MixedVariableSampling, MixedVariableDuplicateElimination + + +class FeatureResponsivity: + + def __init__(self, dataset='Synth'): + """ + @param dataset: Dataset name. Options: 'Insurance'. + """ + self.dataset = dataset + self.min_resp, self.max_resp = 0, 1 + + # Load dataset + dataLoader = DataLoader(name=dataset) + self.X, self.Y = dataLoader.X, dataLoader.Y + self.types, self.names, self.modelType = dataLoader.types, dataLoader.names, dataLoader.modelType + + # Load Model + self.device = torch.device("cuda:0" if torch.cuda.is_available() else "cpu") + self.model = self.reset_model() + + def reset_model(self): + if self.X.ndim == 2: + return NNModel(device=self.device, nfeatures=self.X.shape[1], method='MCDropout', + modelType=self.modelType, dataset=self.dataset) + else: + return NNModel(device=self.device, nfeatures=self.X.shape[1:], method='MCDropout', + modelType=self.modelType, dataset=self.dataset) + + def impact(self, s: int, epsi: list, replace=False): + """Estimate the impact of each feature on the responsivity of another feature. + @param s: Index of the feature whose responsivity w.r.t response variable will be assessed. + @param epsi: List of tolerance errors that will be tested. + @param replace: If True, overwrite existing results. + NOTE: This implementation assumes that the models are already trained using Trainer.py and 10x1 CV""" + + kfold = KFold(n_splits=10, shuffle=True, random_state=13) # Initialize kfold object + # If the folder does not exist, create it + folder = "CVResults//" + self.dataset + "//" + 'MCDropout' + if not os.path.exists("CVResults//" + self.dataset): + sys.exit("The model does not exist. Use Trainer.py using 10x1 CV first.") + folder2 = folder + "//Responsivity_feature-" + str(s) + if not os.path.exists(folder2): + os.mkdir(folder2) + + iterator = kfold.split(self.X) + ntrain = 1 + Ids_cv = np.zeros((len(self.types) - 1, 11, len(epsi))) # Save cross-validation results + indexes = [fe for fe in np.arange(len(self.types)) if fe != s] # List of variable features (!= s) + Ids_cv[:, 0, :] = np.repeat(np.reshape(indexes, (len(indexes), 1)), len(epsi), + axis=1) # First column saves the feature indexes + # Create list with all possible combination of feature indexes (up to a max. of 4 features) + indx = np.arange(len(indexes)) + feat_combs = [] + for v in range(2, 5): + feat_combs += list(combinations(indx, v)) + combs_matrix = np.zeros((len(feat_combs), 10, len(epsi))) + + # Iterate through each partition + samples = None + for first, second in iterator: + print("\n******************************") + print("Analyzing fold: " + str(ntrain)) + print("******************************") + impact_results_path = [folder2 + "//Local_Ids_s-" + str(s) + "_sample_matrix_fold-" + str(ntrain) + + "_epsi-" + str(np.round(eps, 1)) + '.npy' for eps in epsi] + train = np.array(first) + # Normalize using the training set. NOTE: These are the same partitions used during training (same seed). + Xtrain, means, stds = utils.normalize(self.X[train]) + + # Define path where the model is saved and load it + filepath = folder + "//weights-MCDropout-" + self.dataset + "-" + str(ntrain) + self.model.loadModel(filepath) + + # Get minimum and maximum values, and count how many possible values each feature has + if self.X.ndim == 2: + xmin, xmax, num = np.zeros((self.X.shape[1])), np.zeros((self.X.shape[1])), np.zeros((self.X.shape[1])) + xmin_orig, xmax_orig = np.zeros((self.X.shape[1])), np.zeros((self.X.shape[1])) + for f in range(self.X.shape[1]): + xmin[f], xmax[f], num[f] = np.min(Xtrain[:, f]), np.max(Xtrain[:, f]), len(np.unique(Xtrain[:, f])) + xmin_orig[f], xmax_orig[f] = np.min(self.X[train][:, f]), np.max(self.X[train][:, f]) + else: + xmin, xmax, num = np.zeros((self.X.shape[2])), np.zeros((self.X.shape[2])), np.zeros((self.X.shape[2])) + xmin_orig, xmax_orig = np.zeros((self.X.shape[2])), np.zeros((self.X.shape[2])) + for f in range(self.X.shape[2]): + xmin[f], xmax[f], num[f] = np.min(Xtrain[:, :, f, :, :]), np.max(Xtrain[:, :, f, :, :]), \ + len(np.unique(Xtrain[:, :, f, :, :])) + xmin_orig[f], xmax_orig[f] = np.min(self.X[train][:, :, f, :, :]), \ + np.max(self.X[train][:, :, f, :, :]) + if self.dataset != 'Synth': + xmax[s] = (150 - means[s]) / stds[s] + xmin[s] = (0 - means[s]) / stds[s] + xmin_orig[s] = 0 + xmax_orig[s] = 150 + + ########################################### + # MOO Problem + ########################################### + samples = len(train) + if len(train) > 500: # Limit the experiment to 500 samples + samples = 500 + Ids = np.zeros((samples, len(self.types) - 1, len(epsi))) + + # If not all results are already saved, generate response curves + if (not np.all([os.path.exists(path) for path in impact_results_path])) or replace: + # Get response curves for all points in the dataset: + print("Generating response curves for the entire training set...") + start = time.time() + Rcurves = response_curves(model=self.model, X=Xtrain, s=s, xmin=xmin[s], xmax=xmax[s], num=num[s], + MC=True) + end = time.time() + print("It took " + str(end - start) + " s. to generate all the response curves of the s-th feature.") + + ########################################### + # PRE-PROCESSING + ########################################### + # Response curves alignment + Rcurves = FDA.function_alignment(Rcurves) + # Apply FPCA + Rcurves_transformed, fpca = FDA.F_PCA(Rcurves) + + ########################################### + # CFE ANALYSIS + ########################################### + # Analyze each sample of the dataset + for i in trange(samples): + x_orig = self.X[train][i, :] + # Calculate mutation probability of each variable given current values + probs = [] + for f in range(len(self.types)): + if self.types[f] in ['binary', 'categorical']: + # Count how many samples exist in the dataset with different values than the current one + num_diff = len(np.where(self.X[train][:, f] != self.X[train][i, f])[0]) + probs.append(num_diff / len(train)) + else: + probs.append(None) # If numerical, use default probability + + # Find maximum distance between sample and other samples in the transformed space + x_orig_transformed = fpca.transform(FDataGrid(data_matrix=Rcurves[i], + grid_points=np.linspace(0, 1, 50))) + ds = [] + for t in Rcurves_transformed: + ds.append(FDA.lp_distance(x_orig_transformed, t)) + epsi_max = np.max(ds) + + curves, x_norm = [], None + for ne, eps in enumerate(epsi): + time.sleep(0.05) + print("\n**************************") + print("Analyzing epsilon=" + str(np.round(eps, 2))) + print("**************************") + n_threads = 20 + pool = ThreadPool(n_threads) + runner = StarmapParallelization(pool.starmap) + + # Define multi-objective optimization problem + if eps > epsi_max: + eps = epsi_max + moo = MixedVarsMOO(x_orig=x_orig, model=self.model, epsi=eps, transformer=fpca, + probs=probs, resp_orig=Rcurves[i], s=s, types=self.types, + xmin=xmin_orig, elementwise_runner=runner, + xmax=xmax_orig, minS=xmin[s], maxS=xmax[s], num=num[s], stats=[means, stds]) + + # Optimize using NSGA-II + algorithm = NSGA2(pop_size=50, + sampling=MixedVariableSampling(), + mating=MixedVariableMating( + eliminate_duplicates=MixedVariableDuplicateElimination()), + eliminate_duplicates=MixedVariableDuplicateElimination(), ) + res = minimize(moo, algorithm, ('n_gen', 80), seed=1, verbose=False) + + # Select best solution + sols = res.F + sols[:, 0] = np.round(sols[:, 0], 2) + bestf1 = np.min(sols[:, 0]) + f1sols = sols[(sols[:, 0] == bestf1)] # Select solutions that produced the highest resp. change + bestf2 = np.min(f1sols[:, 1]) # The solution that required to change the fewer features + best_sol = np.where((sols[:, 0] == bestf1) & (sols[:, 1] == bestf2))[0][0] + # Assess which features changed the most + if self.modelType == 'NN': + x_opt = np.array( + [res.X[best_sol][f"x{k:02}"] if k != s else x_orig[s] for k in range(len(self.types))]) + else: + x_opt = np.array([res.X[best_sol][f"x{k:02}"] if k != s else x_orig[0, s, 2, 2] for k in + range(len(self.types))]) + diff = x_orig[0, :, 2, 2] - x_opt + diff = np.multiply(np.ones(x_orig.shape), np.reshape(diff, (1, x_orig.shape[1], 1, 1))) + x_opt = x_orig[0, :, :, :] - diff + dist = utils.gower(x_orig, x_opt, types=self.types, ranges=(xmax_orig - xmin_orig)) + Ids[i, :, ne] = np.delete(dist, s) # Remove feature s + print(str(Ids[i, :, ne] > 0.01)) + if self.modelType == 'NN': + x_norm = np.reshape(Xtrain[i, :], (1, len(self.types))) + else: + x_norm = Xtrain[i:i + 1, :, :, :, :] + x_norm2 = utils.applynormalize(np.reshape(x_opt, x_norm.shape), means, stds) + curve2 = response_curves(self.model, x_norm2, s, xmin=xmin[s], xmax=xmax[s], num=num[s]) \ + / 10 * np.max(self.Y[train]) + curve2 = FDA.smooth_curves(curve2) + curves.append(FDA.function_alignment(curve2)) + + ############################################################# + # PLOT Diference between original and resulting response curve + ############################################################# + # fig = plt.figure() + # ax = fig.add_subplot(111) + # curve = response_curves(self.model, x_norm, s, xmin=xmin[s], xmax=xmax[s], num=num[s]) \ + # / 10 * np.max(self.Y[train]) + # curve = FDA.function_alignment(curve) + # curve = FDA.smooth_curves(curve) + # xlabels = np.linspace(xmin_orig[s], xmax_orig[s], curve.shape[1]) + # ax.plot(xlabels, curve[0, :], linewidth=7, label=r'$\tilde{R}(\mathbf{x})$') + # for ne, eps in enumerate(epsi): + # ax.plot(xlabels, curves[ne][0, :], + # linewidth=7, label=r"$\tilde{R}(\mathbf{x}')$. $ϵ = $" + str(eps)) + # ax.locator_params(axis='x', nbins=2) + # plt.xticks([xmin_orig[s], xmax_orig[s]], ['$x_s^{(min)}$', '$x_s^{(max)}$'], fontsize=16) + # plt.yticks(fontsize=16) + # plt.xlabel('$x_s$', fontsize=20) + # plt.ylabel('$\hat{y}$', fontsize=20) + # plt.legend(fontsize=16) + # ax.set_aspect(30 / 1) # For fields A and B + # ax.set_aspect(1 / 6) # For the synthetic dataset + # plt.xlabel('Nitrogen Rate') + # plt.ylabel('Predicted Yield') + # plt.pause(0.05) + else: + for npath, path in enumerate(impact_results_path): + Ids[:, :, npath] = np.load(path) + + ################### + # Analyze results + ################### + for ne, eps in enumerate(epsi): + Ids_bin = Ids[:, :, ne] > 0.005 # Hihglight the features that were changed for each sample + plt.figure() + plt.imshow(Ids_bin, aspect='auto') + plt.xticks(np.arange(len(indexes)), [self.names[indexes[v]] for v in range(len(indexes))]) + plt.pause(0.05) + # Save results + np.save(impact_results_path[ne], Ids[:, :, ne]) + # Create an array of lists that stores the indexes of the features that changed + Ilist = np.frompyfunc(list, 0, 1)(np.empty((Ids.shape[0],), dtype=object)) + for n in range(Ids.shape[0]): + Ilist[n] = list(np.where(Ids_bin[n])[0]) + # Calculate the percentage of times that each variable changed + percentage = [100 * np.sum(Ids_bin[:, v]) / Ids.shape[0] for v in range(Ids.shape[1])] + # Retrieve the unique combination of changing variables and how many times they appeared + combs, comb_num = np.unique(Ilist, return_counts=True) + sorted_comb_num = np.argsort(comb_num) + sorted_combinations = combs[sorted_comb_num] # Combinations of features sorted by repetition + if len(sorted_combinations) >= 5: + top5combinations = sorted_combinations[-5:][::-1] + else: + top5combinations = sorted_combinations[::-1] + + # Update number of multiple feature combinations + for vi, v in enumerate(feat_combs): + combs_matrix[vi, ntrain - 1, ne] = 0 + if list(v) in list(combs): # If the combination appeared, count how many times + p = [p for p, vt in enumerate(combs) if vt == list(v)][0] + combs_matrix[vi, ntrain - 1, ne] = comb_num[p] + + # Print results + print("**************************") + print("Results for epsilon=" + str(np.round(eps, 2))) + print("**************************") + for v in range(len(indexes)): + print('\033[0m' + "The feature " + str(indexes[v]) + " (" + self.names[ + indexes[v]] + ") was modified " + + '\033[1m' + str(np.round(percentage[v], 2)) + " % of the time." + '\033[0m') + print("\nThe top-5 most repeated combination of passive features was:") + for v in range(len(top5combinations)): + print( + "Combination " + str(v) + " : " + str([self.names[indexes[vi]] for vi in top5combinations[v]])) + print("\nThe top-5 most repeated combination of multiple passive features was:") + + Ids_cv[:, ntrain, ne] = percentage + ntrain += 1 + + # Count the most frequent feature combinations + for ne, eps in enumerate(epsi): + print("\nThe top-5 most repeated combination of multiple passive features for epsilon = " + str(eps)) + combs_matrixn = combs_matrix[:, :, ne] / samples * 100 + combs_percentage = np.mean(combs_matrixn, axis=1) + combs_std = np.std(combs_matrixn, axis=1) + combs_indx = np.argsort(combs_percentage) + sorted_combs = np.array(feat_combs)[combs_indx] # Combinations of features sorted by repetition + if len(sorted_combs) >= 5: + top5combinations = sorted_combs[-5:][::-1] + else: + top5combinations = sorted_combs[::-1] + for vi, v in enumerate(range(len(top5combinations))): + print( + "Combination " + str(v) + " : " + str([self.names[indexes[vi]] for vi in top5combinations[v]]) + + ". Percentage = " + str(combs_percentage[combs_indx[-vi - 1]]) + " +/- " + str( + combs_std[combs_indx[-vi - 1]])) + # Plot results of CV + for ne, eps in enumerate(epsi): + plt.figure() + plt.imshow(Ids_cv[:, 1:, ne].T, aspect='auto') + plt.xticks(np.arange(len(indexes)), [self.names[indexes[v]] for v in range(len(indexes))]) + + np.save(folder2 + "//Global_Ids_s-" + str(s) + "_epsi-" + str(np.round(eps, 1)) + "_fold-" + str(ntrain), + Ids_cv[:, :, ne]) + # Save metrics + file_name = folder2 + "//Global_Ids_s-" + str(s) + "_epsi-" + str(np.round(eps, 1)) + ".txt" + with open(file_name, 'w') as x_file: + for f in range(Ids_cv.shape[0]): + head = "Global Impact of feature " + str(indexes[f]) + " (" + self.names[indexes[f]] + \ + ") on responsivity of feature " + str(s) + " = " + x_file.write( + head + "%.4f (+/- %.4f)" % ( + float(np.mean(Ids_cv[f, 1:, ne])), float(np.std(Ids_cv[f, 1:, ne])))) + x_file.write('\n') + + +if __name__ == '__main__': + name = 'Synth' + fresp = FeatureResponsivity(dataset=name) + fresp.impact(s=0, epsi=[0.4, 0.6, 0.8], replace=True) + name = 'FieldA' + fresp = FeatureResponsivity(dataset=name) + fresp.impact(s=0, epsi=[0.6, 0.8, 1], replace=True) + name = 'FieldB' + fresp = FeatureResponsivity(dataset=name) + fresp.impact(s=0, epsi=[0.6, 0.8, 1], replace=True) diff --git a/MOO.py b/MOO.py new file mode 100644 index 0000000..bd786c9 --- /dev/null +++ b/MOO.py @@ -0,0 +1,217 @@ +import sys +import numpy as np +import skfda.preprocessing.dim_reduction.feature_extraction + +import FDA.FDA +from utils import gower, applynormalize +from pymoo.core.problem import ElementwiseProblem +from pymoo.core.variable import Real, Integer, Binary + + +############################################################################# +# RESPONSE CURVE GENERATION +############################################################################# + +def response_curves(model, X, s, xmin, xmax, num, MC=True): + """Get the response curves of the s-th feature for each input sample + @param model: Pytorch model. + @param X: Data samples. + @param s: Index of the feature whose responsivity will be assessed. + @param xmin: Minimum value each feature can take. + @param xmax: Maximum value each feature can take. + @param num: Number of possible values the s-th feature can take. + @param MC: If True, use MC-Dropout. + """ + if MC: # Activate dropout unit + MCsamples = 1 + else: + MCsamples = 1 + if num > 50: + num = 50 + + Y = np.zeros((X.shape[0], num)) + for n, x in enumerate(X): + if model.modelType == 'NN': + xvector = np.repeat(np.reshape(x, (1, len(x))), num, axis=0) + for i, xs in enumerate(np.linspace(start=xmin, stop=xmax, num=num)): + xvector[i, s] = xs # Replace the s-th value + else: + xvector = np.repeat(np.reshape(x, (1, x.shape[0], x.shape[1], x.shape[2], x.shape[3])), num, axis=0) + for i, xs in enumerate(np.linspace(start=xmin, stop=xmax, num=num)): + xvector[i, 0, s, :, :] = xs # Replace the s-th value + xvector = np.repeat(xvector, MCsamples, axis=0) + + # Pass through the NN + y = model.evaluateFoldUncertainty(valxn=xvector, maxs=None, mins=None, batch_size=2000, MC_samples=1) + if model.modelType == 'NN': + Y[n, :] = np.mean(y, axis=-1) + else: + for t in range(num): + y2 = [yy for yy in y[t * MCsamples:(t + 1) * MCsamples, 2, 2, :] if yy != 0] + Y[n, t] = np.mean(y2) + return Y + + +############################################################################# +# OBJECTIVE FUNCTIONS +############################################################################# + +def L1(new_resp: np.ndarray, old_resp: np.ndarray, fpca: skfda.preprocessing.dim_reduction.feature_extraction.FPCA, + threshold: int): + """Objective function 1: Modify response curve""" + # Convert curves into FDatagrid + new_resp = skfda.FDataGrid(data_matrix=new_resp, grid_points=np.linspace(0, 1, len(new_resp))) + old_resp = skfda.FDataGrid(data_matrix=old_resp, grid_points=np.linspace(0, 1, len(old_resp))) + # Transform curves using fPCA + new_resp = fpca.transform(new_resp) + old_resp = fpca.transform(old_resp) + # Calculate L2 distance in the new space + d = FDA.FDA.lp_distance(new_resp, old_resp) + if d > threshold: + d = threshold + return - d + + +def L2(x_orig, x_counter, types, ranges): + """Objective function 2: Modify as few features as possible""" + comp = [] + for i in range(len(types)): + if x_orig.ndim <= 2: + if types[i] == 'real': + comp.append(int(np.abs(x_orig[i] - x_counter[i]) / ranges[i] > 0.01)) + else: + comp.append(int(x_orig[i] != x_counter[i])) + else: + if types[i] == 'real': + comp.append(int(np.mean(np.abs(x_orig[0][i] - x_counter[0][i])) / ranges[i] > 0.01)) + else: + comp.append(int(x_orig[0][i] != x_counter[0][i])) + + return np.sum(comp) + + +def L3(new_resp, Resp_orig): + """Objective function 3: Counterfactual explanations should have sound feature value combinations""" + distances = [FDA.FDA.lp_distance(new_resp, resp) for resp in Resp_orig] + return sorted(distances)[-1] + + +def L4(x_new, x_old, types, ranges): + """Objective function 4: Counterfactual explanations should be close to the original feature values""" + return np.mean(gower(x_new, x_old, types, ranges)) + + +############################################################################# +# MULTI-OBJECTIVE OPTIMIZATION +############################################################################# + +class MixedVarsMOO(ElementwiseProblem): + + def __init__(self, x_orig, transformer, model, epsi, probs, s, types, xmin, xmax, minS, maxS, num, stats, + resp_orig=None, centroids=None, **kwargs): + """Initialize Multi-Objective Optimization object. + @param x_orig: Original input values + @param model: Pytorch model. + @param epsi: Tolerance error. + @param probs: Probability of mutation of each feature + @param s: Index of the variable whose responsitivity is being analyzed. + @param types: Array containing the types of input variables. + @param xmin: Minimum original value each feature can take. + @param xmax: Maximum original value each feature can take. + @param minS: Minimum transformed value the s-th feature can take. + @param maxS: Maximum transformed original value the s-th feature can take. + @param num: Number of possible values the s-th feature can take. + @param stats: Statistics used to apply z-score normalization before passing the input through the model. + @param resp_orig: Original response curve. + @param centroids: Centroid curves that will be used for comparison. + """ + # Class variables + self.x_orig = x_orig + self.transformer = transformer + self.model = model + self.epsi = epsi + # self.XObs = XObs + self.probs = probs + self.types = types + self.s = s + self.minS = minS + self.maxS = maxS + self.num = num + self.stats = stats + self.centroids = centroids + self.ranges = xmax - xmin + + # Calculate original responsivity + if model.modelType == 'NN': + x_norm = applynormalize(np.reshape(self.x_orig, (1, len(self.types))), self.stats[0], self.stats[1]) + else: + x_norm = applynormalize(np.reshape(self.x_orig, (1, self.x_orig.shape[0], self.x_orig.shape[1], + self.x_orig.shape[2], self.x_orig.shape[3])), + self.stats[0], self.stats[1]) + self.resp_orig = resp_orig + if resp_orig is None: + self.resp_orig = self.ind_responsivity(x_norm, s, minS, maxS, self.num, MC=True) + + # Declare optimization variables + variables = dict() + for k in [i for i in range(len(self.types)) if i != s]: # Consider all variables except the s-th variable + if self.types[k] == 'real': + var = Real(bounds=(xmin[k], xmax[k])) + elif self.types[k] == 'integer': + var = Integer(bounds=(int(xmin[k]), int(xmax[k]))) + elif self.types[k] == 'binary': + var = Binary() + var.prob = self.probs[k] # Assign the probability of mutation of the variable + ######################################################################################################## + # NOTE: Using pymoo 0.6.0 + # * The instance variable "prob" needs to be added to the pymoo.core.Variable class (self.prob=None) + # + # * The "pymoo.core.mutation.Mutation.get_prob_var" is modified as follows to support different + # individual mutation probabilities: + # if all([v.prob is not None for v in problem.vars]): # Check if indiv. probabilities were assigned + # prob_var = [v.prob for v in problem.vars] + # else: + # prob_var = self.prob_var if self.prob_var is not None else min(0.5, 1 / problem.n_var) + # * Finally, the pymoo.operators.mutation.bitflip.BitflipMutation._do method needs to consider different + # mutation probabilities as well so the following: + # prob_var = self.get_prob_var(problem, size=(len(X), len(self.get_prob_var(problem)))) + ######################################################################################################## + else: + sys.exit("Only accepting real, integer and binary values for now.") + variables[f"x{k:02}"] = var + + super().__init__(vars=variables, n_obj=3) # , n_ieq_constr=1) + + def ind_responsivity(self, x, s, xmin, xmax, num, MC=True): + """Evaluate individual responsivity of an input x""" + # Obtain N-response curve + Rcurve = response_curves(self.model, x.copy(), s, xmin, xmax, num, MC=MC) + # Curve alignment + return FDA.FDA.function_alignment(Rcurve)[0] + + def _evaluate(self, x, out, *args, **kwargs): + # Generate response curve of the counterfactual + if self.model.modelType == 'NN': + # Complete input vector using a dummy value for the s-th feature + x = np.array([x[f"x{k:02}"] if k != self.s else self.x_orig[self.s] for k in range(len(self.types))]) + x_norm = applynormalize(np.reshape(x, (1, len(self.types))), self.stats[0], self.stats[1]) + else: + x = np.array([x[f"x{k:02}"] if k != self.s else self.x_orig[0, self.s, 2, 2] for k in range(len(self.types))]) + diff = self.x_orig[0, :, 2, 2] - x + diff = np.multiply(np.ones(self.x_orig.shape), np.reshape(diff, (1, self.x_orig.shape[1], 1, 1))) + x = self.x_orig[0, :, :, :] - diff + # for k in range(len(self.types)): + + x_norm = applynormalize(np.reshape(x, (1, self.x_orig.shape[0], self.x_orig.shape[1], + self.x_orig.shape[2], self.x_orig.shape[3])), + self.stats[0], self.stats[1]) + resp = self.ind_responsivity(x_norm, self.s, self.minS, self.maxS, self.num, MC=True) + resp = FDA.FDA.smooth_curves(resp)[0, :] + + # Calculate first objective + f1 = L1(resp, self.resp_orig, fpca=self.transformer, threshold=self.epsi) + # Calculate second objective + f2 = L2(x, self.x_orig, self.types, self.ranges) + # Calculate THIRD objective + f3 = L4(x, self.x_orig, self.types, self.ranges) + out["F"] = [f1, f2, f3] diff --git a/Trainer.py b/Trainer.py new file mode 100644 index 0000000..d7dc1af --- /dev/null +++ b/Trainer.py @@ -0,0 +1,207 @@ +import os +import sys +import time +import utils +import torch +import pickle +import numpy as np +# import matplotlib.pyplot as plt +from DataLoader import DataLoader +from models.NNModel import NNModel +from sklearn.model_selection import KFold +from sklearn.model_selection import train_test_split + + +class PIGenerator: + + def __init__(self, dataset='Synth', method='DualAQD'): + """Class used for training the NNs + :param dataset: Name of the dataset. Options: 'Synth', 'FieldA', or 'FieldB'/ + :param method: Method used for generating prediction intervals. Options: 'MC-Dropout' or 'DualAQD'. For the CFE + analysis, use 'MC-Dropout' only. + """ + self.dataset = dataset + self.method = method + # Load dataset + dataLoader = DataLoader(name=dataset) + self.X, self.Y, self.types, self.names, self.modelType = dataLoader.X, dataLoader.Y, dataLoader.types, \ + dataLoader.names, dataLoader.modelType + # Initialize kfold object + self.kfold = KFold(n_splits=10, shuffle=True, random_state=13) + # Initialize model + self.device = torch.device("cuda:0" if torch.cuda.is_available() else "cpu") + self.model = self.reset_model() + + def reset_model(self): + if self.X.ndim == 2: + return NNModel(device=self.device, nfeatures=self.X.shape[1], method=self.method, + modelType=self.modelType, dataset=self.dataset) + else: + return NNModel(device=self.device, nfeatures=self.X.shape[1:], method=self.method, + modelType=self.modelType, dataset=self.dataset) + + def train(self, crossval='10x1', batch_size=16, epochs=500, alpha_=0.01, printProcess=True, val=False): + """Train using cross validation + @param crossval: Type of cross-validation. Options: '10x1' or '5x2' + @param batch_size: Mini batch size. It is recommended a small number, like 16 + @param epochs: Number of training epochs + @param alpha_: Hyperparameter(s) used by the selected PI generation method + @param printProcess: If True, print the training process (loss and validation metrics after each epoch) + @param val: If True, just perform validation, not training.""" + # Create lists to store metrics + cvmse, cvpicp, cvmpiw, cvdiffs = [], [], [], [] + + # If the folder does not exist, create it + folder = "CVResults//" + self.dataset + "//" + self.method + if not os.path.exists("CVResults//" + self.dataset): + os.mkdir("CVResults//" + self.dataset) + if not os.path.exists(folder): + os.mkdir(folder) + + if crossval == "10x1": + iterator = self.kfold.split(self.X) + print("Using 10x1 cross-validation for this dataset") + elif crossval == "5x2": + # Choose seeds for each iteration is using 5x2 cross-validation + seeds = [13, 51, 137, 24659, 347, 436, 123, 64, 958, 234] + iterator = enumerate(seeds) + print("Using 5x2 cross-validation for this dataset") + else: + sys.exit("Only '10x1' and '5x2' cross-validation are permited.") + + ntrain = 1 + # Iterate through each partition + for first, second in iterator: + if ntrain >= 1: + if crossval == '10x1': + train = np.array(first) + test = np.array(second) + else: + train, test = train_test_split(range(len(self.X)), test_size=0.50, random_state=second) + train = np.array(train) + test = np.array(test) + + print("\n******************************") + print("Analyzing fold: " + str(ntrain)) + print("******************************") + # Normalize using the training set + Xtrain, means, stds = utils.normalize(self.X[train]) + Ytrain, maxs, mins = utils.minMaxScale(self.Y[train]) + Xval = utils.applynormalize(self.X[test], means, stds) + Yval = utils.applyMinMaxScale(self.Y[test], maxs, mins) + + # Define path where the model will be saved + filepath = folder + "//weights-" + self.method + "-" + self.dataset + "-" + str(ntrain) + + # Train the model using the current training-validation split + self.model = self.reset_model() + mse, PICP, MPIW = None, None, None + if not val: + _, _, _, mse, PICP, MPIW = self.model.trainFold(Xtrain=Xtrain, Ytrain=Ytrain, Xval=Xval, Yval=Yval, + batch_size=batch_size, epochs=epochs, + filepath=filepath, printProcess=printProcess, + alpha_=alpha_, yscale=[maxs, mins]) + + # Run the model over the validation set 'MC-samples' times and Calculate PIs and metrics + if self.method != 'DualAQD' or val: # DualAQD already performs validation and aggregation in "trainFold" + [mse, PICP, MPIW, _, _, _] = self.calculate_metrics(Xval, Yval, maxs, mins, filepath) + print('PERFORMANCE AFTER AGGREGATION:') + print("Val MSE: " + str(mse) + " Val PICP: " + str(PICP) + " Val MPIW: " + str(MPIW)) + + # Add metrics to the list + cvmse.append(mse) + cvpicp.append(PICP) + cvmpiw.append(MPIW) + + # Reset all weights + self.model = self.reset_model() + ntrain += 1 + + # Save metrics of all folds + np.save(folder + '//validation_MSE-' + self.method + "-" + self.dataset, cvmse) + np.save(folder + '//validation_MPIW-' + self.method + "-" + self.dataset, cvmpiw) + np.save(folder + '//validation_PICP-' + self.method + "-" + self.dataset, cvpicp) + if self.dataset == "Synth": + np.save(folder + '//validation_DIFFS-' + self.method + "-" + self.dataset, cvdiffs) + # Save metrics in a txt file + file_name = folder + "//regression_report-" + self.method + "-" + self.dataset + ".txt" + with open(file_name, 'w') as x_file: + x_file.write("Overall MSE %.6f (+/- %.6f)" % (float(np.mean(cvmse)), float(np.std(cvmse)))) + x_file.write('\n') + x_file.write("Overall PICP %.6f (+/- %.6f)" % (float(np.mean(cvpicp)), float(np.std(cvpicp)))) + x_file.write('\n') + x_file.write("Overall MPIW %.6f (+/- %.6f)" % (float(np.mean(cvmpiw)), float(np.std(cvmpiw)))) + if self.dataset == "Synth": + x_file.write('\n') + x_file.write("Overall DIFF %.6f (+/- %.6f)" % (float(np.mean(cvdiffs)), float(np.std(cvdiffs)))) + + return cvmse, cvmpiw, cvpicp + + def calculate_metrics(self, Xval, Yval, maxs, mins, filepath=None): + """Calculate metrics using MC-Dropout to measure model uncertainty""" + startsplit = time.time() + + self.model.loadModel(filepath) # Load model + # Get outputs using trained model + yout = self.model.evaluateFoldUncertainty(valxn=Xval, maxs=None, mins=None, batch_size=32, MC_samples=50) + yout = np.array(yout) + if self.method in ['AQD', 'DualAQD']: + # Obtain upper and lower bounds + if self.modelType == 'NN': + y_u = np.mean(yout[:, 0], axis=1) + y_l = np.mean(yout[:, 1], axis=1) + # Obtain expected target estimates + ypred = np.mean(yout[:, 2], axis=1) + else: + y_u = np.mean(yout[:, :, :, 0], axis=1) + y_l = np.mean(yout[:, :, :, 1], axis=1) + # Obtain expected target estimates + ypred = np.mean(yout[:, :, :, 2], axis=1) + ypred = utils.reverseMinMaxScale(ypred, maxs, mins) + y_u = utils.reverseMinMaxScale(y_u, maxs, mins) + y_l = utils.reverseMinMaxScale(y_l, maxs, mins) + else: + # Load validation MSE + with open(filepath + '_validationMSE', 'rb') as f: + val_MSE = pickle.load(f) + # Obtain expected target estimates + yout = utils.reverseMinMaxScale(yout, maxs, mins) + ypred = np.mean(yout, axis=-1) + # Obtain upper and lower bounds + model_uncertainty = np.std(yout, axis=-1) + y_u = ypred + 1.96 * np.sqrt(model_uncertainty ** 2 + val_MSE) + y_l = ypred - 1.96 * np.sqrt(model_uncertainty ** 2 + val_MSE) + + # Reverse normalization process + Yval = utils.reverseMinMaxScale(Yval, maxs, mins) + + # Calculate MSE + mse = utils.mse(Yval, ypred) + # Calculate the coverage vector + y_true = torch.from_numpy(Yval).float().to(self.device) + y_ut = torch.from_numpy(y_u).float().to(self.device) + y_lt = torch.from_numpy(y_l).float().to(self.device) + K_U = torch.max(torch.zeros(y_true.size()).to(self.device), torch.sign(y_ut - y_true)) + K_L = torch.max(torch.zeros(y_true.size()).to(self.device), torch.sign(y_true - y_lt)) + K = torch.mul(K_U, K_L) + # Calculate MPIW + MPIW = torch.mean(y_ut - y_lt).item() + # Calculate PICP + PICP = torch.mean(K).item() + + endsplit = time.time() + print("It took " + str(endsplit - startsplit) + " seconds to execute this batch") + + return [mse, PICP, MPIW, ypred, y_u, y_l] + + +if __name__ == '__main__': + name = 'Synth' + predictor = PIGenerator(dataset=name, method='MCDropout') + predictor.train(crossval='10x1', batch_size=32, epochs=1000, printProcess=True, alpha_=0.01, val=False) + name = 'FieldA' + predictor = PIGenerator(dataset=name, method='MCDropout') + predictor.train(crossval='10x1', batch_size=32, epochs=120, printProcess=True, alpha_=0.01, val=False) + name = 'FieldB' + predictor = PIGenerator(dataset=name, method='MCDropout') + predictor.train(crossval='10x1', batch_size=32, epochs=120, printProcess=True, alpha_=0.01, val=False) diff --git a/models/NNModel.py b/models/NNModel.py new file mode 100644 index 0000000..546130a --- /dev/null +++ b/models/NNModel.py @@ -0,0 +1,425 @@ +import utils +import torch +import pickle +import random +import numpy as np +from tqdm import trange +from models.network import * +# import matplotlib.pyplot as plt + +np.random.seed(7) # Initialize seed to get reproducible results +random.seed(7) +torch.manual_seed(7) +torch.cuda.manual_seed(7) +torch.backends.cudnn.deterministic = True +torch.backends.cudnn.benchmark = False + + +####################################################################################################################### +# Static functions and Loss functions +####################################################################################################################### + + +def enable_dropout(model): + """ Function to enable the dropout layers during test-time.""" + for m in model.modules(): + if m.__class__.__name__.startswith('Dropout'): + m.train() + + +def DualAQD_objective(y_pred, y_true, beta_, pe): + """Proposed DualAQD loss function, + @param y_pred: NN output (y_u, y_l) + @param y_true: Ground-truth. + @param pe: Point estimate (from the base model). + @param beta_: Specify the importance of the width factor.""" + # Separate upper and lower limits + valid = np.where(y_true.cpu().numpy() != 0) + y_u = y_pred[:, 0][valid] + y_l = y_pred[:, 1][valid] + y_o = pe.detach().squeeze(1)[valid] + y_true = y_true[valid] + # Calculate objectives + MPIW_p = torch.mean(torch.abs(y_u - y_true) + torch.abs(y_true - y_l)) # Calculate MPIW_penalty + cs = torch.max(torch.abs(y_o - y_true).detach()) + Constraints = (torch.exp(torch.mean(-y_u + y_true) + cs) + + torch.exp(torch.mean(-y_true + y_l) + cs)) + # Calculate loss + return MPIW_p + Constraints * beta_ + + +####################################################################################################################### +# Class Definitions +####################################################################################################################### + +class NNObject: + """Helper class used to store the main information of a NN model.""" + + def __init__(self, model, criterion, optimizer): + self.network = model + self.criterion = criterion + self.optimizer = optimizer + + +class NNModel: + + def __init__(self, device, nfeatures, method, modelType='NN', dataset='FieldA'): + self.method = method + self.modelType = modelType + self.device = device + self.nfeatures = nfeatures + self.basemodel = None # DualAQD uses a base model trained only for target prediction + self.dataset = dataset + + if self.method == 'DualAQD': + self.output_size = 2 + else: # MC-Dropout + self.output_size = 1 + + criterion = nn.MSELoss() + if modelType == 'NN': + if dataset == 'FieldA': # 4-hidden-layer NN + network = NN(input_shape=self.nfeatures, output_size=self.output_size) + else: # 3-hidden-layer NN + network = NN2(input_shape=self.nfeatures, output_size=self.output_size) + else: + network = Hyper3DNetLiteReg(input_shape=self.nfeatures, output_size=5, output_channels=self.output_size) + network.to(self.device) + # Training parameters + optimizer = optim.Adadelta(network.parameters(), lr=0.1) + + self.model = NNObject(network, criterion, optimizer) + + def trainFold(self, Xtrain, Ytrain, Xval, Yval, batch_size, epochs, filepath, printProcess, yscale, alpha_=0.01): + if self.method in ['AQD', 'MCDropout']: # Initialize seed to get reproducible results when using these methods + np.random.seed(7) + random.seed(7) + torch.manual_seed(7) + torch.cuda.manual_seed(7) + torch.backends.cudnn.deterministic = True + torch.backends.cudnn.benchmark = False + # Otherwise, QD+ and QD need to generate different NNs each time in order to create a diverse ensemble + + indexes = np.arange(len(Xtrain)) # Prepare list of indexes for shuffling + np.random.shuffle(indexes) + Xtrain = Xtrain[indexes] + Ytrain = Ytrain[indexes] + + indexes = np.arange(len(Xtrain)) # Prepare list of indexes for shuffling + np.random.shuffle(indexes) + T = np.ceil(1.0 * len(Xtrain) / batch_size).astype(np.int32) # Compute the number of steps in an epoch + + val_mse = np.infty + val_picp = 0 + val_mpiw = np.infty + MPIWtr = [] + PICPtr = [] + MSEtr = [] + MPIW = [] + PICP = [] + MSE = [] + BETA = [] + widths = [0] + picp, picptr, max_picptr, epoch_max_picptr = 0, 0, 0, 0 + first95 = True # This is a flag used to check if validation PICP has already reached 95% during the training + first100 = False # This is a flag used to check if training PICP has already reached 100% during the training + top = 1 + tau = 0.95 + alpha_0 = alpha_ + + # If model AQD, start with the pre-trained network + if self.method in ['DualAQD']: + self.basemodel = NNModel(self.device, self.nfeatures, 'MCDropout', modelType=self.modelType) + filepathbase = filepath.replace('DualAQD', 'MCDropout') + if 'TuningResults' in filepathbase: + filepathbase = filepathbase.replace('TuningResults', 'CVResults') + self.basemodel.loadModel(filepathbase) + for target_param, param in zip(self.model.network.named_parameters(), + self.basemodel.model.network.named_parameters()): + if 'out' not in target_param[0]: + target_param[1].data.copy_(param[1].data) + err_prev, err_new, beta_, beta_prev, d_err = 0, 0, 1, 0, 1 + + for epoch in trange(epochs): # Epoch loop + # Batch sorting + if epoch > 0 and (self.method in ['DualAQD']): + if self.modelType != 'NN': + widths = np.mean(widths, axis=(1, 2)) + indexes = np.argsort(widths) + else: + indexes = np.arange(len(Xtrain)) # Prepare list of indexes for shuffling + np.random.shuffle(indexes) + + self.model.network.train() # Sets training mode + running_loss = 0.0 + for step in range(T): # Batch loop + # Generate indexes of the batch + inds = indexes[step * batch_size:(step + 1) * batch_size] + + # Get actual batches + Xtrainb = torch.from_numpy(Xtrain[inds]).float().to(self.device) + Ytrainb = torch.from_numpy(Ytrain[inds]).float().to(self.device) + + # zero the parameter gradients + self.model.optimizer.zero_grad() + + # forward + backward + optimize + outputs = self.model.network(Xtrainb) + if self.method == 'DualAQD': + point_estimates = self.basemodel.model.network(Xtrainb) + loss = DualAQD_objective(outputs, Ytrainb, beta_=beta_, pe=point_estimates) + else: + outputs = outputs.squeeze(1) + loss = self.model.criterion(outputs, Ytrainb) + loss.backward() + self.model.optimizer.step() + + # print statistics + running_loss += loss.item() + if printProcess and epoch % 10 == 0: + print('[%d, %5d] loss: %.5f' % (epoch + 1, step + 1, loss.item())) + + # Validation step + with torch.no_grad(): + self.model.network.eval() + enable_dropout(self.model.network) + ypredtr, ypred, petr, pe = 0, 0, 0, 0 + samples = 5 + for r in range(samples): + ypredtr += self.model.network(torch.from_numpy(Xtrain).float().to(self.device)).cpu().numpy() + ypred += self.model.network(torch.from_numpy(Xval).float().to(self.device)).cpu().numpy() + if self.method in ['DualAQD']: # Include base model outputs + self.basemodel.model.network.eval() + petr += self.basemodel.model.network(torch.from_numpy(Xtrain).float(). + to(self.device)).cpu().numpy() + pe += self.basemodel.model.network(torch.from_numpy(Xval).float(). + to(self.device)).cpu().numpy() + ypredtr /= samples + ypred /= samples + if self.method in ['DualAQD']: # Attach base model output to the last column + petr /= samples + pe /= samples + if self.modelType == 'NN': + ypredtr = np.concatenate((ypredtr, petr), axis=1) + ypred = np.concatenate((ypred, pe), axis=1) + else: + temptr = np.zeros((len(Xtrain), 5, 5, 3)) + temptr[:, :, :, 0:2], temptr[:, :, :, 2] = ypredtr.transpose((0, 2, 3, 1)), petr + ypredtr = temptr + temp = np.zeros((len(Xval), 5, 5, 3)) + temp[:, :, :, 0:2], temp[:, :, :, 2] = ypred.transpose((0, 2, 3, 1)), pe + ypred = temp + # Reverse normalization + Ytrain_original = utils.reverseMinMaxScale(Ytrain, yscale[0], yscale[1]) + Yval_original = utils.reverseMinMaxScale(Yval, yscale[0], yscale[1]) + ypredtr = utils.reverseMinMaxScale(ypredtr, yscale[0], yscale[1]) + ypred = utils.reverseMinMaxScale(ypred, yscale[0], yscale[1]) + + # Calculate MSE + if self.method == 'DualAQD': + if self.modelType == 'NN': + msetr = utils.mse(Ytrain_original, ypredtr[:, 2]) + mse = utils.mse(Yval_original, ypred[:, 2]) + else: + msetr = utils.mse(Ytrain_original, ypredtr[:, :, :, 2]) + mse = utils.mse(Yval_original, ypred[:, :, :, 2]) + else: + if self.modelType == 'NN': + msetr = utils.mse(Ytrain_original, ypredtr[:, 0]) + mse = utils.mse(Yval_original, ypred[:, 0]) + else: + msetr = utils.mse(Ytrain_original, ypredtr) + mse = utils.mse(Yval_original, ypred) + MSEtr.append(msetr) + MSE.append(mse) + if self.method == 'DualAQD': + # Calculate MPIW and PICP + y_true = torch.from_numpy(Ytrain_original).float().to(self.device) + if self.modelType == 'NN': + y_utr = torch.from_numpy(ypredtr[:, 0]).float().to(self.device) + y_ltr = torch.from_numpy(ypredtr[:, 1]).float().to(self.device) + else: + y_utr = torch.from_numpy(ypredtr[:, :, :, 0]).float().to(self.device) + y_ltr = torch.from_numpy(ypredtr[:, :, :, 1]).float().to(self.device) + K_U = torch.max(torch.zeros(y_true.size()).to(self.device), torch.sign(y_utr - y_true)) + K_L = torch.max(torch.zeros(y_true.size()).to(self.device), torch.sign(y_true - y_ltr)) + Ktr = torch.mul(K_U, K_L) + picptr = torch.mean(Ktr).item() + y_true = torch.from_numpy(Yval_original).float().to(self.device) + if self.modelType == 'NN': + y_u = torch.from_numpy(ypred[:, 0]).float().to(self.device) + y_l = torch.from_numpy(ypred[:, 1]).float().to(self.device) + else: + y_u = torch.from_numpy(ypred[:, :, :, 0]).float().to(self.device) + y_l = torch.from_numpy(ypred[:, :, :, 1]).float().to(self.device) + K_U = torch.max(torch.zeros(y_true.size()).to(self.device), torch.sign(y_u - y_true)) + K_L = torch.max(torch.zeros(y_true.size()).to(self.device), torch.sign(y_true - y_l)) + K = torch.mul(K_U, K_L) + # Update curves + MPIWtr.append((torch.sum(torch.mul((y_utr - y_ltr), Ktr)) / (torch.sum(Ktr) + 0.0001)).item()) + PICPtr.append(picptr) + width = (torch.sum(torch.mul((y_u - y_l), K)) / (torch.sum(K) + 0.0001)).item() + picp = torch.mean(K).item() + MPIW.append(width) + PICP.append(picp) + # Get a vector of all the PI widths in the training set + widths = (y_utr - y_ltr).cpu().numpy() + + # Save model if PICP increases + if self.method == 'DualAQD': + # Criteria 1: If <95, choose max picp, if picp>95, choose any picp if width= tau and first95) or \ + (picp >= tau and width < val_mpiw and not first95): # and val_std < std + if picp >= tau: + first95 = False + val_mse = mse + val_picp = picp + val_mpiw = width + if filepath is not None: + torch.save(self.model.network.state_dict(), filepath) + else: # Save model if MSE decreases + if mse < val_mse: + val_mse = mse + if filepath is not None: + torch.save(self.model.network.state_dict(), filepath) + + # Check if picp has reached convergence + if picptr > max_picptr: + max_picptr = picptr + epoch_max_picptr = epoch + else: + if epoch == epoch_max_picptr + 50 and \ + picptr <= max_picptr: # If 30 epochs have passed without increasing PICP + first100 = True + top = tau + alpha_0 = alpha_ / 2 + + # Beta hyperparameter + if picptr >= 0.999 and not first100: + first100 = True + top = tau + alpha_0 = alpha_ / 2 + err_new = top - picptr + beta_ = beta_ + alpha_0 * err_new + # Update parameters + BETA.append(beta_) + + # Print every 10 epochs + if printProcess and epoch % 10 == 0: + if self.method == 'MCDropout': + print('VALIDATION: Training_MSE: %.5f. MSE val: %.5f, Best_MSE: %.5f' % (msetr, mse, val_mse)) + else: + print('VALIDATION: Training_MSE: %.5f. Best_MSEval: %.5f. MSE val: %.5f. PICP val: %.5f. ' + 'MPIW val: %.5f' + % (msetr, val_mse, mse, picp, width)) + print(val_picp) + print(val_mpiw) + print(picptr) + print(beta_) + print(first100) + + # Save model + if filepath is not None: + with open(filepath + '_validationMSE', 'wb') as fil: + pickle.dump(val_mse, fil) + # Save history + np.save(filepath + '_historyMSEtr', MSEtr) + np.save(filepath + '_historyMSE', MSE) + if 'QD' in self.method: # Average upper and lower limit to obtain expected output + np.save(filepath + '_historyMPIWtr', MPIWtr) + np.save(filepath + '_historyPICPtr', PICPtr) + np.save(filepath + '_historyMPIW', MPIW) + np.save(filepath + '_historyPICP', PICP) + + return MPIW, PICP, MSE, val_mse, val_picp, val_mpiw + + def evaluateFold(self, valxn, maxs, mins, batch_size): + """Retrieve point predictions.""" + if maxs is not None and mins is not None: + valxn = utils.reverseMinMaxScale(valxn, maxs, mins) + + ypred = [] + with torch.no_grad(): + self.model.network.eval() + Teva = np.ceil(1.0 * len(valxn) / batch_size).astype(np.int32) + indtest = np.arange(len(valxn)) + for b in range(Teva): + inds = indtest[b * batch_size:(b + 1) * batch_size] + if self.method == 'DualAQD': + ypred_batch = self.basemodel.model.network(torch.from_numpy(valxn[inds]).float().to(self.device)) + else: + ypred_batch = self.model.network(torch.from_numpy(valxn[inds]).float().to(self.device)) + ypred = ypred + (ypred_batch.cpu().numpy()).tolist() + + return ypred + + def evaluateFoldUncertainty(self, valxn, maxs, mins, batch_size, MC_samples): + """Retrieve point predictions and PIs""" + np.random.seed(7) # Initialize seed to get reproducible results + random.seed(7) + torch.manual_seed(7) + torch.cuda.manual_seed(7) + torch.backends.cudnn.deterministic = True + torch.backends.cudnn.benchmark = False + if maxs is not None and mins is not None: + valxn = utils.reverseMinMaxScale(valxn, maxs, mins) + + with torch.no_grad(): + if self.modelType == 'NN': + preds_MC = np.zeros((len(valxn), MC_samples)) + else: + preds_MC = np.zeros((len(valxn), 5, 5, MC_samples)) + if self.method == "DualAQD": + if self.modelType == 'NN': + preds_MC = np.zeros((len(valxn), 3, MC_samples)) + else: + preds_MC = np.zeros((len(valxn), 3, 5, 5, MC_samples)) + for it in range(0, MC_samples): # Test the model 'MC_samples' times + ypred = [] + self.model.network.eval() + # enable_dropout(self.model.network) # Set Dropout layers to test mode + Teva = np.ceil(1.0 * len(valxn) / batch_size).astype(np.int32) # Number of batches + indtest = np.arange(len(valxn)) + for b in range(Teva): + inds = indtest[b * batch_size:(b + 1) * batch_size] + ypred_batch = self.model.network(torch.from_numpy(valxn[inds]).float().to(self.device)) + if self.method == "DualAQD": + self.basemodel.model.network.eval() + enable_dropout(self.basemodel.model.network) + ypred_batch = ypred_batch.cpu().numpy() + ypred_batchtmp = np.zeros((ypred_batch.shape[0], 3)) + pe_batch = self.basemodel.model.network(torch.from_numpy(valxn[inds]).float().to(self.device)) + pe_batch = pe_batch.cpu().numpy() + if self.modelType == 'NN': + ypred_batchtmp[:, :2] = ypred_batch + ypred_batchtmp[:, 2] = pe_batch.squeeze(1) + else: + ypred_batchtmp[:, :2, :, :] = ypred_batch + ypred_batchtmp[:, 2, :, :] = pe_batch.squeeze(1) + ypred_batch = ypred_batchtmp + else: + ypred_batch = ypred_batch.squeeze(1) + ypred = ypred + ypred_batch.tolist() + + if self.method == "DualAQD": + if self.modelType == 'NN': + preds_MC[:, :, it] = np.array(ypred) + else: + preds_MC[:, :, :, :, it] = np.array(ypred) + else: + if self.modelType == 'NN': + preds_MC[:, it] = np.array(ypred) + else: + preds_MC[:, :, :, it] = np.array(ypred) + return preds_MC + + def loadModel(self, path): + self.model.network.load_state_dict(torch.load(path, map_location=self.device)) + + if self.method == 'DualAQD': + self.basemodel = NNModel(self.device, self.nfeatures, 'MCDropout', dataset=self.dataset, modelType=self.modelType) + filepathbase = path.replace('DualAQD', 'MCDropout') + if 'TuningResults' in filepathbase: + filepathbase = filepathbase.replace('TuningResults', 'CVResults') + self.basemodel.loadModel(filepathbase) diff --git a/models/network.py b/models/network.py new file mode 100644 index 0000000..c5c42eb --- /dev/null +++ b/models/network.py @@ -0,0 +1,188 @@ +from abc import ABC +import torch.nn as nn +from torch import reshape, cat, Tensor, matmul, no_grad, optim, rand, index_select + + +class NN(nn.Module, ABC): + """Defines NN architecture for yield prediction""" + + def __init__(self, input_shape=500, output_size=1): + super(NN, self).__init__() + self.hidden_layer1 = nn.Sequential( + nn.Linear(in_features=input_shape, out_features=100), nn.ReLU()) + self.drop1 = nn.Dropout(p=0.1) + self.hidden_layer2 = nn.Sequential( + nn.Linear(in_features=100, out_features=500), nn.ReLU()) + self.drop2 = nn.Dropout(p=0.1) + self.hidden_layer3 = nn.Sequential( + nn.Linear(in_features=500, out_features=100), nn.ReLU()) + self.hidden_layer4 = nn.Sequential( + nn.Linear(in_features=100, out_features=50), nn.ReLU()) + + # Number of outputs depends on the method + self.out = nn.Linear(50, output_size) + + def forward(self, x): + x = self.hidden_layer1(x) + x = self.drop1(x) + x = self.hidden_layer2(x) + x = self.drop2(x) + x = self.hidden_layer3(x) + x = self.hidden_layer4(x) + return self.out(x) + + +class NNcounterfact(nn.Module, ABC): + """Defines NN architecture for yield prediction""" + + def __init__(self, input_shape=500, output_size=1): + super(NNcounterfact, self).__init__() + self.hidden_layer1 = nn.Sequential( + nn.Linear(in_features=input_shape, out_features=100), nn.ReLU()) + self.drop1 = nn.Dropout(p=0.1) + self.hidden_layer2 = nn.Sequential( + nn.Linear(in_features=100, out_features=500), nn.ReLU()) + self.drop2 = nn.Dropout(p=0.1) + self.hidden_layer3 = nn.Sequential( + nn.Linear(in_features=500, out_features=100), nn.ReLU()) + self.hidden_layer4 = nn.Sequential( + nn.Linear(in_features=100, out_features=50), nn.ReLU()) + + # Number of outputs depends on the method + self.out = nn.Linear(50, output_size) + + # Number of secondary outputs depends on the dimensionality of the input minus 1 + self.out2 = nn.Linear(50, input_shape - 1) + + def forward(self, x): + x = self.hidden_layer1(x) + x = self.drop1(x) + x = self.hidden_layer2(x) + x = self.drop2(x) + x = self.hidden_layer3(x) + x = self.hidden_layer4(x) + return [self.out(x), self.out2(x)] + + +class NN2(nn.Module, ABC): + """Defines NN architecture for the other datasets""" + + def __init__(self, input_shape=500, output_size=1): + super(NN2, self).__init__() + self.hidden_layer1 = nn.Sequential( + nn.Linear(in_features=input_shape, out_features=100), nn.ReLU()) + self.drop1 = nn.Dropout(p=0.1) + self.hidden_layer2 = nn.Sequential( + nn.Linear(in_features=100, out_features=100), nn.Tanh()) + self.drop2 = nn.Dropout(p=0.1) + + # Number of outputs depends on the method + self.out = nn.Linear(100, output_size) + + def forward(self, x): + x = self.hidden_layer1(x) + x = self.drop1(x) + x = self.hidden_layer2(x) + x = self.drop2(x) + return self.out(x) + + +class Hyper3DNetLiteReg(nn.Module, ABC): + """Our proposed 3D-2D CNN.""" + + def __init__(self, input_shape=(1, 15, 5, 5), output_size=5, output_channels=1): + super(Hyper3DNetLiteReg, self).__init__() + # Set stride + stride = 1 + # If the size of the output patch is less than the input size, don't apply padding at the end + if output_size < input_shape[2]: + padding = 0 + else: + padding = 1 + + self.input_shape = input_shape + self.output_size = output_size + self.output_channels = output_channels + nfilters = 32 + + self.conv_layer1 = nn.Sequential( + nn.Conv3d(in_channels=input_shape[0], out_channels=nfilters, kernel_size=3, padding=1), + nn.ReLU(), nn.BatchNorm3d(nfilters)) + self.conv_layer2 = nn.Sequential( + nn.Conv3d(in_channels=nfilters, out_channels=nfilters, kernel_size=3, padding=1), + nn.ReLU(), nn.BatchNorm3d(nfilters)) + self.conv_layer3 = nn.Sequential( + nn.Conv3d(in_channels=nfilters * 2, out_channels=nfilters, kernel_size=3, padding=1), + nn.ReLU(), nn.BatchNorm3d(nfilters)) + # self.drop0 = nn.Dropout(p=0.5) + self.conv_layer4 = nn.Sequential( + nn.Conv3d(in_channels=nfilters * 3, out_channels=nfilters, kernel_size=3, padding=1), + nn.ReLU(), nn.BatchNorm3d(nfilters)) + + self.drop = nn.Dropout(p=0.1) + + self.sepconv1 = nn.Sequential( + nn.Conv2d(in_channels=nfilters * 4 * input_shape[1], out_channels=nfilters * 4 * input_shape[1], + kernel_size=3, padding=1, groups=nfilters * 4 * input_shape[1]), nn.ReLU(), + nn.Conv2d(in_channels=nfilters * 4 * input_shape[1], out_channels=512, + kernel_size=1, padding=0), nn.ReLU(), nn.BatchNorm2d(512)) + self.sepconv2 = nn.Sequential(nn.Conv2d(in_channels=512, out_channels=512, + kernel_size=3, padding=1, stride=stride, groups=512), nn.ReLU(), + nn.Conv2d(in_channels=512, out_channels=320, + kernel_size=1, padding=0), nn.ReLU(), nn.BatchNorm2d(320)) + self.drop2 = nn.Dropout(p=0.1) + self.sepconv3 = nn.Sequential(nn.Conv2d(in_channels=320, out_channels=320, + kernel_size=3, padding=1, stride=stride, groups=320), nn.ReLU(), + nn.Conv2d(in_channels=320, out_channels=256, + kernel_size=1, padding=0), nn.ReLU(), nn.BatchNorm2d(256)) + self.drop3 = nn.Dropout(p=0.1) + self.sepconv4 = nn.Sequential(nn.Conv2d(in_channels=256, out_channels=256, + kernel_size=3, padding=1, stride=stride, groups=256), nn.ReLU(), + nn.Conv2d(in_channels=256, out_channels=128, + kernel_size=1, padding=0), nn.ReLU(), nn.BatchNorm2d(128)) + self.sepconv5 = nn.Sequential(nn.Conv2d(in_channels=128, out_channels=32, + kernel_size=3, padding=1), nn.ReLU(), nn.BatchNorm2d(32)) + + # This layer is used in case the outputSize is 1 + if output_size == 1: + self.out = nn.Sequential(nn.Conv2d(in_channels=32, out_channels=1, + kernel_size=3, padding=padding), nn.ReLU()) + self.fc = nn.Linear(9, output_channels) + else: + self.out = nn.Sequential(nn.Conv2d(in_channels=32, out_channels=output_channels, + kernel_size=3, padding=padding)) + + def forward(self, x): + # print(device) + # 3D Feature extractor + x = self.conv_layer1(x) + x2 = self.conv_layer2(x) + x = cat((x, x2), 1) + x2 = self.conv_layer3(x) + x = cat((x, x2), 1) + # x = self.drop0(x) + x2 = self.conv_layer4(x) + x = cat((x, x2), 1) + # Reshape 3D-2D + x = reshape(x, (x.shape[0], x.shape[1] * x.shape[2], x.shape[3], x.shape[4])) + x = self.drop(x) + # 2D Spatial encoder + x = self.sepconv1(x) + x = self.sepconv2(x) + x = self.drop2(x) + x = self.sepconv3(x) + x = self.drop3(x) + x = self.sepconv4(x) + x = self.sepconv5(x) + # Final output + x = self.out(x) + + # Flatten and apply the last fc layer if the output is just a number + if self.output_size == 1: + x = reshape(x, (x.shape[0], x.shape[1] * x.shape[2] * x.shape[3])) + x = self.fc(x) + else: + # Reshape 2D + if self.output_channels == 1: + x = reshape(x, (x.shape[0], x.shape[1] * x.shape[2], x.shape[3])) + return x diff --git a/utils.py b/utils.py new file mode 100644 index 0000000..144cdec --- /dev/null +++ b/utils.py @@ -0,0 +1,146 @@ +import numpy as np +import matplotlib.pyplot as plt + + +def mse(imageA, imageB): + """Calculate the 'Mean Squared Error' between the two images.""" + return np.mean((imageA - imageB) ** 2) + + +def normalize(trainx): + """Normalize and returns the calculated means and stds for each feature""" + trainxn = trainx.copy() + if 1 < trainxn.ndim < 4: + means = np.zeros((trainx.shape[1], 1)) + stds = np.zeros((trainx.shape[1], 1)) + for n in range(trainx.shape[1]): + means[n, ] = np.mean(trainxn[:, n]) + stds[n, ] = np.std(trainxn[:, n]) + trainxn[:, n] = (trainxn[:, n] - means[n, ]) / (stds[n, ]) + elif trainxn.ndim > 4: + means = np.zeros((trainx.shape[2], 1)) + stds = np.zeros((trainx.shape[2], 1)) + for n in range(trainx.shape[2]): + means[n, ] = np.mean(trainxn[:, :, n, :, :]) + stds[n, ] = np.std(trainxn[:, :, n, :, :]) + trainxn[:, :, n, :, :] = (trainxn[:, :, n, :, :] - means[n, ]) / (stds[n, ]) + else: + means = np.mean(trainxn) + stds = np.std(trainxn) + trainxn = (trainxn - means) / stds + return trainxn, means, stds + + +def applynormalize(testx, means, stds): + """Apply normalization based on previous calculated means and stds""" + testxn = testx.copy() + if 1 < testxn.ndim < 4: + for n in range(testx.shape[1]): + testxn[:, n] = (testxn[:, n] - means[n, ]) / (stds[n, ]) + elif testxn.ndim >= 4: + for n in range(testx.shape[2]): + testxn[:, :, n, :, :] = (testxn[:, :, n, :, :] - means[n, ]) / (stds[n, ]) + else: + testxn = (testxn - means) / stds + return testxn + + +def reversenormalize(testx, means, stds): + """Reverse normalization based on previous calculated means and stds""" + testxn = testx.copy() + if 1 < testxn.ndim < 4: + for n in range(testx.shape[1]): + testxn[:, n] = (testxn[:, n] * stds) + means + elif testxn.ndim > 4: + for n in range(testx.shape[2]): + testxn[:, :, n, :, :] = (testxn[:, :, n, :, :] * stds[n, ]) + means[n, ] + else: + testxn = (testxn * stds) + means + + return testxn + + +def minMaxScale(trainx): + """Normalize and returns the calculated max and min of the output""" + trainxn = trainx.copy() + maxs = np.max(trainxn) + mins = np.min(trainxn) + trainxn = (trainxn - mins) / (maxs - mins) * 10 + return trainxn, maxs, mins + + +def applyMinMaxScale(testx, maxs, mins): + """Apply normalization based on previous calculated means and stds""" + testxn = testx.copy() + testxn = (testxn - mins) / (maxs - mins) * 10 + return testxn + + +def reverseMinMaxScale(testx, maxs, mins): + """Apply normalization based on previous calculated means and stds""" + testxn = testx.copy() + if testxn.ndim > 1: + for n in range(testx.shape[1]): + testxn[:, n] = (testxn[:, n] * (maxs - mins) / 10) + mins + else: + testxn = (testxn * (maxs - mins) / 10) + mins + + return testxn + + +def create_synth_data(n=1000, plot=False): + """Create a synthetic sinusoidal dataset with varying PI width""" + np.random.seed(7) + X = np.linspace(-5, 5, num=n) + randn = np.random.normal(size=n) + gauss = (2 + 2 * np.cos(1.2 * X)) + noise = gauss * randn + orig = 10 + 5 * np.cos(X + 2) + Y = orig + noise + P1 = orig + 1.96 * gauss + P2 = orig - 1.96 * gauss + if plot: + plt.figure(figsize=(9.97, 7.66)) + plt.fill_between(X, P1, P2, color='gray', alpha=0.5, linewidth=0, label='Ideal 95% PIs') + plt.scatter(X, Y, label='Data with noise') + plt.plot(X, orig, 'r', label='True signal') + plt.legend() + return X, Y, P1, P2 + + +def gower(x1, x2, types, ranges): + """Calculate Gower distance""" + dist = [] + for j in range(len(types)): + if (types[j] == 'categorical') or (types[j] == 'binary'): + dist.append(int(x1[j] != x2[j])) + else: + if x1.ndim <= 2: + dist.append((np.abs(x1[j] - x2[j])) / ranges[j]) + else: + dist.append((np.abs(x1[0, j, 2, 2] - x2[0, j, 2, 2])) / ranges[j]) + return np.array(dist) + + +def plot_numpy_matrix(cm, cmap=plt.cm.Reds): + """ + This function prints and plots a numpy array as an image. + Normalization can be applied by setting `normalize=True`. + """ + label_font = {'size': '15'} + fig, ax = plt.subplots(figsize=(2.5, 3.4)) + ax.imshow(cm, interpolation='nearest', cmap=cmap, aspect='auto', vmin=0, vmax=100) + plt.xticks(np.arange(6), ['S\n$r_2$', 'TPI\n$r_3$', 'A\n$r_4$', 'P\n$r_5$', 'VH\n$r_6$', 'VV\n$r_7$'], fontsize=13) + ax.xaxis.tick_top() + plt.yticks(np.arange(10), np.arange(1, 11), fontsize=11) + + for i in range(cm.shape[0]): + for j in range(cm.shape[1]): + plt.text(j, i, '{0:.0f}'.format(cm[i, j]), + horizontalalignment="center", + verticalalignment="center", fontsize=11, + color="white" if cm[i, j] > 50 else "black",fontweight='bold') + + plt.tight_layout() + plt.ylabel('CV Iteration', fontdict=label_font) + plt.xlabel('$ϵ = 0.6$', fontdict=label_font)