diff --git a/gklearn/preimage/__init__.py b/gklearn/preimage/__init__.py index 385762e..7972820 100644 --- a/gklearn/preimage/__init__.py +++ b/gklearn/preimage/__init__.py @@ -14,3 +14,4 @@ from gklearn.preimage.preimage_generator import PreimageGenerator from gklearn.preimage.median_preimage_generator import MedianPreimageGenerator from gklearn.preimage.random_preimage_generator import RandomPreimageGenerator from gklearn.preimage.kernel_knn_cv import kernel_knn_cv +from gklearn.preimage.generate_random_preimages_by_class import generate_random_preimages_by_class diff --git a/gklearn/preimage/experiments/xp_random_preimage.py b/gklearn/preimage/experiments/xp_random_preimage.py new file mode 100644 index 0000000..8700ad8 --- /dev/null +++ b/gklearn/preimage/experiments/xp_random_preimage.py @@ -0,0 +1,1192 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- +""" +Created on Tue Jan 14 15:39:29 2020 + +@author: ljia +""" +import multiprocessing +import functools +import sys +import os +import logging +from gklearn.utils.kernels import deltakernel, gaussiankernel, kernelproduct +from gklearn.preimage import generate_random_preimages_by_class +from gklearn.utils import compute_gram_matrices_by_class + + +dir_root = '../results/xp_random_preimage/' + + +def xp_median_preimage_15_1(): + """xp 15_1: AIDS, StructuralSP, using CONSTANT, symbolic only. + """ + # set parameters. + ds_name = 'AIDS' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + mixkernel = functools.partial(kernelproduct, deltakernel, gaussiankernel) + sub_kernels = {'symb': deltakernel, 'nsymb': gaussiankernel, 'mix': mixkernel} + kernel_options = {'name': 'StructuralSP', + 'edge_weight': None, + 'node_kernels': sub_kernels, + 'edge_kernels': sub_kernels, + 'compute_method': 'naive', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.symb/' + irrelevant_labels = {'node_attrs': ['chem', 'charge', 'x', 'y'], 'edge_labels': ['valence']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_15_2(): + """xp 15_2: AIDS, PathUpToH, using CONSTANT, symbolic only. + """ + # set parameters. + ds_name = 'AIDS' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'PathUpToH', + 'depth': 1, # + 'k_func': 'MinMax', # + 'compute_method': 'trie', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.symb/' + irrelevant_labels = {'node_attrs': ['chem', 'charge', 'x', 'y'], 'edge_labels': ['valence']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_15_3(): + """xp 15_3: AIDS, Treelet, using CONSTANT, symbolic only. + """ + from gklearn.utils.kernels import polynomialkernel + # set parameters. + ds_name = 'AIDS' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + pkernel = functools.partial(polynomialkernel, d=1, c=1e+2) + kernel_options = {'name': 'Treelet', # + 'sub_kernel': pkernel, + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.symb/' + irrelevant_labels = {'node_attrs': ['chem', 'charge', 'x', 'y'], 'edge_labels': ['valence']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_15_4(): + """xp 15_4: AIDS, WeisfeilerLehman, using CONSTANT, symbolic only. + """ + # set parameters. + ds_name = 'AIDS' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'WeisfeilerLehman', + 'height': 10, + 'base_kernel': 'subtree', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.symb/' + irrelevant_labels = {'node_attrs': ['chem', 'charge', 'x', 'y'], 'edge_labels': ['valence']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + +# # compute gram matrices for each class a priori. +# print('Compute gram matrices for each class a priori.') +# compute_gram_matrices_by_class(ds_name, kernel_options, save_results=True, dir_save=dir_save, irrelevant_labels=irrelevant_labels) + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_14_1(): + """xp 14_1: DD, PathUpToH, using CONSTANT. + """ + # set parameters. + ds_name = 'DD' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'PathUpToH', + 'depth': 2, # + 'k_func': 'MinMax', # + 'compute_method': 'trie', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '/' + irrelevant_labels = None # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + +# # compute gram matrices for each class a priori. +# print('Compute gram matrices for each class a priori.') +# compute_gram_matrices_by_class(ds_name, kernel_options, save_results=save_results, dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_12_1(): + """xp 12_1: PAH, StructuralSP, using NON_SYMBOLIC, unlabeled. + """ + # set parameters. + ds_name = 'PAH' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + mixkernel = functools.partial(kernelproduct, deltakernel, gaussiankernel) + sub_kernels = {'symb': deltakernel, 'nsymb': gaussiankernel, 'mix': mixkernel} + kernel_options = {'name': 'StructuralSP', + 'edge_weight': None, + 'node_kernels': sub_kernels, + 'edge_kernels': sub_kernels, + 'compute_method': 'naive', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.unlabeled/' + irrelevant_labels = {'node_attrs': ['x', 'y', 'z'], 'edge_labels': ['bond_stereo']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_12_2(): + """xp 12_2: PAH, PathUpToH, using CONSTANT, unlabeled. + """ + # set parameters. + ds_name = 'PAH' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'PathUpToH', + 'depth': 1, # + 'k_func': 'MinMax', # + 'compute_method': 'trie', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.unlabeled/' + irrelevant_labels = {'node_attrs': ['x', 'y', 'z'], 'edge_labels': ['bond_stereo']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_12_3(): + """xp 12_3: PAH, Treelet, using CONSTANT, unlabeled. + """ + from gklearn.utils.kernels import gaussiankernel + # set parameters. + ds_name = 'PAH' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + pkernel = functools.partial(gaussiankernel, gamma=None) # @todo + kernel_options = {'name': 'Treelet', # + 'sub_kernel': pkernel, + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.unlabeled/' + irrelevant_labels = {'node_attrs': ['x', 'y', 'z'], 'edge_labels': ['bond_stereo']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_12_4(): + """xp 12_4: PAH, WeisfeilerLehman, using CONSTANT, unlabeled. + """ + # set parameters. + ds_name = 'PAH' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'WeisfeilerLehman', + 'height': 14, + 'base_kernel': 'subtree', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.unlabeled/' + irrelevant_labels = {'node_attrs': ['x', 'y', 'z'], 'edge_labels': ['bond_stereo']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + +# # compute gram matrices for each class a priori. +# print('Compute gram matrices for each class a priori.') +# compute_gram_matrices_by_class(ds_name, kernel_options, save_results=True, dir_save=dir_save, irrelevant_labels=irrelevant_labels) + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_12_5(): + """xp 12_5: PAH, ShortestPath, using NON_SYMBOLIC, unlabeled. + """ + # set parameters. + ds_name = 'PAH' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + mixkernel = functools.partial(kernelproduct, deltakernel, gaussiankernel) + sub_kernels = {'symb': deltakernel, 'nsymb': gaussiankernel, 'mix': mixkernel} + kernel_options = {'name': 'ShortestPath', + 'edge_weight': None, + 'node_kernels': sub_kernels, + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.unlabeled/' # + irrelevant_labels = {'node_attrs': ['x', 'y', 'z'], 'edge_labels': ['bond_stereo']} # + edge_required = True # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_9_1(): + """xp 9_1: MAO, StructuralSP, using CONSTANT, symbolic only. + """ + # set parameters. + ds_name = 'MAO' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + mixkernel = functools.partial(kernelproduct, deltakernel, gaussiankernel) + sub_kernels = {'symb': deltakernel, 'nsymb': gaussiankernel, 'mix': mixkernel} + kernel_options = {'name': 'StructuralSP', + 'edge_weight': None, + 'node_kernels': sub_kernels, + 'edge_kernels': sub_kernels, + 'compute_method': 'naive', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.symb/' + irrelevant_labels = {'node_attrs': ['x', 'y', 'z'], 'edge_labels': ['bond_type', 'bond_stereo']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_9_2(): + """xp 9_2: MAO, PathUpToH, using CONSTANT, symbolic only. + """ + # set parameters. + ds_name = 'MAO' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'PathUpToH', + 'depth': 9, # + 'k_func': 'MinMax', # + 'compute_method': 'trie', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.symb/' + irrelevant_labels = {'node_attrs': ['x', 'y', 'z'], 'edge_labels': ['bond_type', 'bond_stereo']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_9_3(): + """xp 9_3: MAO, Treelet, using CONSTANT, symbolic only. + """ + from gklearn.utils.kernels import polynomialkernel + # set parameters. + ds_name = 'MAO' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + pkernel = functools.partial(polynomialkernel, d=4, c=1e+7) + kernel_options = {'name': 'Treelet', # + 'sub_kernel': pkernel, + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.symb/' + irrelevant_labels = {'node_attrs': ['x', 'y', 'z'], 'edge_labels': ['bond_type', 'bond_stereo']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_9_4(): + """xp 9_4: MAO, WeisfeilerLehman, using CONSTANT, symbolic only. + """ + # set parameters. + ds_name = 'MAO' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'WeisfeilerLehman', + 'height': 6, + 'base_kernel': 'subtree', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '.symb/' + irrelevant_labels = {'node_attrs': ['x', 'y', 'z'], 'edge_labels': ['bond_type', 'bond_stereo']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + +# # compute gram matrices for each class a priori. +# print('Compute gram matrices for each class a priori.') +# compute_gram_matrices_by_class(ds_name, kernel_options, save_results=True, dir_save=dir_save, irrelevant_labels=irrelevant_labels) + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_8_1(): + """xp 8_1: Monoterpenoides, StructuralSP, using CONSTANT. + """ + # set parameters. + ds_name = 'Monoterpenoides' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + mixkernel = functools.partial(kernelproduct, deltakernel, gaussiankernel) + sub_kernels = {'symb': deltakernel, 'nsymb': gaussiankernel, 'mix': mixkernel} + kernel_options = {'name': 'StructuralSP', + 'edge_weight': None, + 'node_kernels': sub_kernels, + 'edge_kernels': sub_kernels, + 'compute_method': 'naive', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '/' + irrelevant_labels = {'edge_labels': ['valence']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_8_2(): + """xp 8_2: Monoterpenoides, PathUpToH, using CONSTANT. + """ + # set parameters. + ds_name = 'Monoterpenoides' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'PathUpToH', + 'depth': 7, # + 'k_func': 'MinMax', # + 'compute_method': 'trie', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '/' + irrelevant_labels = {'edge_labels': ['valence']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_8_3(): + """xp 8_3: Monoterpenoides, Treelet, using CONSTANT. + """ + from gklearn.utils.kernels import polynomialkernel + # set parameters. + ds_name = 'Monoterpenoides' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 0} + pkernel = functools.partial(polynomialkernel, d=2, c=1e+5) + kernel_options = {'name': 'Treelet', + 'sub_kernel': pkernel, + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '/' + irrelevant_labels = {'edge_labels': ['valence']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_8_4(): + """xp 8_4: Monoterpenoides, WeisfeilerLehman, using CONSTANT. + """ + # set parameters. + ds_name = 'Monoterpenoides' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'WeisfeilerLehman', + 'height': 4, + 'base_kernel': 'subtree', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '/' + irrelevant_labels = {'edge_labels': ['valence']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_7_1(): + """xp 7_1: MUTAG, StructuralSP, using CONSTANT. + """ + # set parameters. + ds_name = 'MUTAG' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + mixkernel = functools.partial(kernelproduct, deltakernel, gaussiankernel) + sub_kernels = {'symb': deltakernel, 'nsymb': gaussiankernel, 'mix': mixkernel} + kernel_options = {'name': 'StructuralSP', + 'edge_weight': None, + 'node_kernels': sub_kernels, + 'edge_kernels': sub_kernels, + 'compute_method': 'naive', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '/' + irrelevant_labels = {'edge_labels': ['label_0']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_7_2(): + """xp 7_2: MUTAG, PathUpToH, using CONSTANT. + """ + # set parameters. + ds_name = 'MUTAG' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'PathUpToH', + 'depth': 2, # + 'k_func': 'MinMax', # + 'compute_method': 'trie', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '/' + irrelevant_labels = {'edge_labels': ['label_0']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required, cut_range=None) + except Exception as exp: + print('An exception occured when running experiment on xp_median_preimage_7_2:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_7_3(): + """xp 7_3: MUTAG, Treelet, using CONSTANT. + """ + from gklearn.utils.kernels import polynomialkernel + # set parameters. + ds_name = 'MUTAG' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + pkernel = functools.partial(polynomialkernel, d=3, c=1e+8) + kernel_options = {'name': 'Treelet', + 'sub_kernel': pkernel, + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '/' + irrelevant_labels = {'edge_labels': ['label_0']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +def xp_median_preimage_7_4(): + """xp 7_4: MUTAG, WeisfeilerLehman, using CONSTANT. + """ + # set parameters. + ds_name = 'MUTAG' # + rpg_options = {'k': 5, + 'r_max': 10, # + 'l': 500, + 'alphas': None, + 'parallel': True, + 'verbose': 2} + kernel_options = {'name': 'WeisfeilerLehman', + 'height': 1, + 'base_kernel': 'subtree', + 'parallel': 'imap_unordered', + # 'parallel': None, + 'n_jobs': multiprocessing.cpu_count(), + 'normalize': True, + 'verbose': 0} + save_results = True + dir_save = dir_root + ds_name + '.' + kernel_options['name'] + '/' + irrelevant_labels = {'edge_labels': ['label_0']} # + edge_required = False # + + if not os.path.exists(dir_save): + os.makedirs(dir_save) + file_output = open(dir_save + 'output.txt', 'a') + sys.stdout = file_output + + # print settings. + print('parameters:') + print('dataset name:', ds_name) + print('kernel_options:', kernel_options) + print('save_results:', save_results) + print('irrelevant_labels:', irrelevant_labels) + print() + + # generate preimages. + try: + generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=save_results, save_preimages=True, load_gm='auto', dir_save=dir_save, irrelevant_labels=irrelevant_labels, edge_required=edge_required) + except Exception as exp: + print('An exception occured when running this experiment:') + LOG_FILENAME = dir_save + 'error.txt' + logging.basicConfig(filename=LOG_FILENAME, level=logging.DEBUG) + logging.exception('') + print(repr(exp)) + + +if __name__ == "__main__": + +# #### xp 7_2: MUTAG, PathUpToH, using CONSTANT. + xp_median_preimage_7_2() + +# #### xp 7_3: MUTAG, Treelet, using CONSTANT. + xp_median_preimage_7_3() + +# #### xp 7_4: MUTAG, WeisfeilerLehman, using CONSTANT. + xp_median_preimage_7_4() +# +# #### xp 7_1: MUTAG, StructuralSP, using CONSTANT. + xp_median_preimage_7_1() + +# #### xp 8_2: Monoterpenoides, PathUpToH, using CONSTANT. + xp_median_preimage_8_2() + +# #### xp 8_3: Monoterpenoides, Treelet, using CONSTANT. + xp_median_preimage_8_3() + +# #### xp 8_4: Monoterpenoides, WeisfeilerLehman, using CONSTANT. + xp_median_preimage_8_4() + +# #### xp 8_1: Monoterpenoides, StructuralSP, using CONSTANT. + xp_median_preimage_8_1() + +# #### xp 9_2: MAO, PathUpToH, using CONSTANT, symbolic only. + xp_median_preimage_9_2() + +# #### xp 9_3: MAO, Treelet, using CONSTANT, symbolic only. + xp_median_preimage_9_3() + +# #### xp 9_4: MAO, WeisfeilerLehman, using CONSTANT, symbolic only. + xp_median_preimage_9_4() + +# #### xp 9_1: MAO, StructuralSP, using CONSTANT, symbolic only. + xp_median_preimage_9_1() + + #### xp 12_1: PAH, StructuralSP, using NON_SYMBOLIC, unlabeled. + xp_median_preimage_12_1() + + #### xp 12_2: PAH, PathUpToH, using CONSTANT, unlabeled. + xp_median_preimage_12_2() + + #### xp 12_3: PAH, Treelet, using CONSTANT, unlabeled. + xp_median_preimage_12_3() + + #### xp 12_4: PAH, WeisfeilerLehman, using CONSTANT, unlabeled. + xp_median_preimage_12_4() + + #### xp 12_5: PAH, ShortestPath, using NON_SYMBOLIC, unlabeled. + xp_median_preimage_12_5() + + # #### xp 15_1: AIDS, StructuralSP, using CONSTANT, symbolic only. + xp_median_preimage_15_1() + +# #### xp 15_2: AIDS, PathUpToH, using CONSTANT, symbolic only. + xp_median_preimage_15_2() + +# #### xp 15_3: AIDS, Treelet, using CONSTANT, symbolic only. + xp_median_preimage_15_3() + +# #### xp 15_4: AIDS, WeisfeilerLehman, using CONSTANT, symbolic only. + xp_median_preimage_15_4() +# + #### xp 14_1: DD, PathUpToH, using CONSTANT. + xp_median_preimage_14_1() diff --git a/gklearn/preimage/generate_random_preimages_by_class.py b/gklearn/preimage/generate_random_preimages_by_class.py new file mode 100644 index 0000000..656579f --- /dev/null +++ b/gklearn/preimage/generate_random_preimages_by_class.py @@ -0,0 +1,188 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- +""" +Created on Mon Jun 1 17:02:51 2020 + +@author: ljia +""" + +import numpy as np +from gklearn.utils import Dataset +import csv +import os +import os.path +from gklearn.preimage import RandomPreimageGenerator +from gklearn.utils import split_dataset_by_target +from gklearn.utils.graphfiles import saveGXL + + +def generate_random_preimages_by_class(ds_name, rpg_options, kernel_options, save_results=True, save_preimages=True, load_gm='auto', dir_save='', irrelevant_labels=None, edge_required=False, cut_range=None): + # 1. get dataset. + print('1. getting dataset...') + dataset_all = Dataset() + dataset_all.load_predefined_dataset(ds_name) + dataset_all.trim_dataset(edge_required=edge_required) + if irrelevant_labels is not None: + dataset_all.remove_labels(**irrelevant_labels) + if cut_range is not None: + dataset_all.cut_graphs(cut_range) + datasets = split_dataset_by_target(dataset_all) + + if save_results: + # create result files. + print('creating output files...') + fn_output_detail, fn_output_summary = __init_output_file_preimage(ds_name, kernel_options['name'], dir_save) + + + dis_k_dataset_list = [] + dis_k_preimage_list = [] + time_precompute_gm_list = [] + time_generate_list = [] + time_total_list = [] + itrs_list = [] + num_updates_list = [] + if load_gm == 'auto': + gm_fname = dir_save + 'gram_matrix_unnorm.' + ds_name + '.' + kernel_options['name'] + '.gm.npz' + gmfile_exist = os.path.isfile(os.path.abspath(gm_fname)) + if gmfile_exist: + gmfile = np.load(gm_fname, allow_pickle=True) # @todo: may not be safe. + gram_matrix_unnorm_list = [item for item in gmfile['gram_matrix_unnorm_list']] + time_precompute_gm_list = gmfile['run_time_list'].tolist() + else: + gram_matrix_unnorm_list = [] + time_precompute_gm_list = [] + elif not load_gm: + gram_matrix_unnorm_list = [] + time_precompute_gm_list = [] + else: + gm_fname = dir_save + 'gram_matrix_unnorm.' + ds_name + '.' + kernel_options['name'] + '.gm.npz' + gmfile = np.load(gm_fname, allow_pickle=True) # @todo: may not be safe. + gram_matrix_unnorm_list = [item for item in gmfile['gram_matrix_unnorm_list']] + time_precompute_gm_list = gmfile['run_time_list'].tolist() + + print('starting generating preimage for each class of target...') + idx_offset = 0 + for idx, dataset in enumerate(datasets): + target = dataset.targets[0] + print('\ntarget =', target, '\n') +# if target != 1: +# continue + + num_graphs = len(dataset.graphs) + if num_graphs < 2: + print('\nnumber of graphs = ', num_graphs, ', skip.\n') + idx_offset += 1 + continue + + # 2. set parameters. + print('2. initializing mpg and setting parameters...') + if load_gm: + if gmfile_exist: + rpg_options['gram_matrix_unnorm'] = gram_matrix_unnorm_list[idx - idx_offset] + rpg_options['runtime_precompute_gm'] = time_precompute_gm_list[idx - idx_offset] + rpg = RandomPreimageGenerator() + rpg.dataset = dataset + rpg.set_options(**rpg_options.copy()) + rpg.kernel_options = kernel_options.copy() + + # 3. compute preimage. + print('3. computing preimage...') + rpg.run() + results = rpg.get_results() + + # 4. save results (and median graphs). + print('4. saving results (and preimages)...') + # write result detail. + if save_results: + print('writing results to files...') + + f_detail = open(dir_save + fn_output_detail, 'a') + csv.writer(f_detail).writerow([ds_name, kernel_options['name'], + num_graphs, target, 1, + results['k_dis_dataset'], results['k_dis_preimage'], + results['runtime_precompute_gm'], + results['runtime_generate_preimage'], results['runtime_total'], + results['itrs'], results['num_updates']]) + f_detail.close() + + # compute result summary. + dis_k_dataset_list.append(results['k_dis_dataset']) + dis_k_preimage_list.append(results['k_dis_preimage']) + time_precompute_gm_list.append(results['runtime_precompute_gm']) + time_generate_list.append(results['runtime_generate_preimage']) + time_total_list.append(results['runtime_total']) + itrs_list.append(results['itrs']) + num_updates_list.append(results['num_updates']) + + # write result summary for each letter. + f_summary = open(dir_save + fn_output_summary, 'a') + csv.writer(f_summary).writerow([ds_name, kernel_options['name'], + num_graphs, target, + results['k_dis_dataset'], results['k_dis_preimage'], + results['runtime_precompute_gm'], + results['runtime_generate_preimage'], results['runtime_total'], + results['itrs'], results['num_updates']]) + f_summary.close() + + # save median graphs. + if save_preimages: + if not os.path.exists(dir_save + 'preimages/'): + os.makedirs(dir_save + 'preimages/') + print('Saving preimages to files...') + fn_best_dataset = dir_save + 'preimages/g_best_dataset.' + 'nbg' + str(num_graphs) + '.y' + str(target) + '.repeat' + str(1) + saveGXL(rpg.best_from_dataset, fn_best_dataset + '.gxl', method='default', + node_labels=dataset.node_labels, edge_labels=dataset.edge_labels, + node_attrs=dataset.node_attrs, edge_attrs=dataset.edge_attrs) + fn_preimage = dir_save + 'preimages/g_preimage.' + 'nbg' + str(num_graphs) + '.y' + str(target) + '.repeat' + str(1) + saveGXL(rpg.preimage, fn_preimage + '.gxl', method='default', + node_labels=dataset.node_labels, edge_labels=dataset.edge_labels, + node_attrs=dataset.node_attrs, edge_attrs=dataset.edge_attrs) + + if (load_gm == 'auto' and not gmfile_exist) or not load_gm: + gram_matrix_unnorm_list.append(rpg.gram_matrix_unnorm) + + # write result summary for each class. + if save_results: + dis_k_dataset_mean = np.mean(dis_k_dataset_list) + dis_k_preimage_mean = np.mean(dis_k_preimage_list) + time_precompute_gm_mean = np.mean(time_precompute_gm_list) + time_generate_mean = np.mean(time_generate_list) + time_total_mean = np.mean(time_total_list) + itrs_mean = np.mean(itrs_list) + num_updates_mean = np.mean(num_updates_list) + f_summary = open(dir_save + fn_output_summary, 'a') + csv.writer(f_summary).writerow([ds_name, kernel_options['name'], + num_graphs, 'all', + dis_k_dataset_mean, dis_k_preimage_mean, + time_precompute_gm_mean, + time_generate_mean, time_total_mean, itrs_mean, + num_updates_mean]) + f_summary.close() + + # write Gram matrices to file. + if (load_gm == 'auto' and not gmfile_exist) or not load_gm: + np.savez(dir_save + 'gram_matrix_unnorm.' + ds_name + '.' + kernel_options['name'] + '.gm', gram_matrix_unnorm_list=gram_matrix_unnorm_list, run_time_list=time_precompute_gm_list) + + print('\ncomplete.\n') + + +def __init_output_file_preimage(ds_name, gkernel, dir_output): + if not os.path.exists(dir_output): + os.makedirs(dir_output) + fn_output_detail = 'results_detail.' + ds_name + '.' + gkernel + '.csv' + f_detail = open(dir_output + fn_output_detail, 'a') + csv.writer(f_detail).writerow(['dataset', 'graph kernel', 'num graphs', + 'target', 'repeat', 'dis_k best from dataset', 'dis_k preimage', + 'time precompute gm', 'time generate preimage', 'time total', + 'itrs', 'num updates']) + f_detail.close() + + fn_output_summary = 'results_summary.' + ds_name + '.' + gkernel + '.csv' + f_summary = open(dir_output + fn_output_summary, 'a') + csv.writer(f_summary).writerow(['dataset', 'graph kernel', 'num graphs', + 'target', 'dis_k best from dataset', 'dis_k preimage', + 'time precompute gm', 'time generate preimage', 'time total', + 'itrs', 'num updates']) + f_summary.close() + + return fn_output_detail, fn_output_summary \ No newline at end of file diff --git a/gklearn/preimage/utils.py b/gklearn/preimage/utils.py index 5ca0c1e..6bc10c7 100644 --- a/gklearn/preimage/utils.py +++ b/gklearn/preimage/utils.py @@ -256,7 +256,7 @@ def generate_median_preimages_by_class(ds_name, mpg_options, kernel_options, ged if (load_gm == 'auto' and not gmfile_exist) or not load_gm: gram_matrix_unnorm_list.append(mpg.gram_matrix_unnorm) - # write result summary for each letter. + # write result summary for each class. if save_results: sod_sm_mean = np.mean(sod_sm_list) sod_gm_mean = np.mean(sod_gm_list)