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| { | |||
| "cells": [ | |||
| { | |||
| "cell_type": "code", | |||
| "execution_count": null, | |||
| "metadata": {}, | |||
| "outputs": [ | |||
| { | |||
| "name": "stdout", | |||
| "output_type": "stream", | |||
| "text": [ | |||
| "\n", | |||
| "MUTAG\n", | |||
| "\n", | |||
| "--- This is a classification problem ---\n", | |||
| "\n", | |||
| "\n", | |||
| "1. Loading dataset from file...\n", | |||
| "\n", | |||
| "2. Calculating gram matrices. This could take a while...\n", | |||
| "\n", | |||
| " --- Weisfeiler-Lehman subtree kernel matrix of size 188 built in 0.14636015892028809 seconds ---\n", | |||
| "\n", | |||
| "the gram matrix with parameters {'base_kernel': 'subtree', 'height': 0.0, 'n_jobs': 8, 'verbose': True} is: \n", | |||
| "\n", | |||
| "\n", | |||
| "\n", | |||
| " --- Weisfeiler-Lehman subtree kernel matrix of size 188 built in 0.2917311191558838 seconds ---\n", | |||
| "\n", | |||
| "the gram matrix with parameters {'base_kernel': 'subtree', 'height': 1.0, 'n_jobs': 8, 'verbose': True} is: \n", | |||
| "\n", | |||
| "\n" | |||
| ] | |||
| } | |||
| ], | |||
| "source": [ | |||
| "#!/usr/bin/env python3\n", | |||
| "# -*- coding: utf-8 -*-\n", | |||
| "\"\"\"\n", | |||
| "Created on Mon Mar 21 11:19:33 2019\n", | |||
| "\n", | |||
| "@author: ljia\n", | |||
| "\"\"\"\n", | |||
| "\n", | |||
| "from libs import *\n", | |||
| "import multiprocessing\n", | |||
| "\n", | |||
| "from gklearn.kernels.weisfeilerLehmanKernel import weisfeilerlehmankernel\n", | |||
| "from gklearn.utils.kernels import gaussiankernel, polynomialkernel\n", | |||
| "\n", | |||
| "\n", | |||
| "dslist = [\n", | |||
| " {'name': 'Acyclic', 'dataset': '../datasets/acyclic/dataset_bps.ds',\n", | |||
| " 'task': 'regression'}, # node symb\n", | |||
| " {'name': 'Alkane', 'dataset': '../datasets/Alkane/dataset.ds', 'task': 'regression',\n", | |||
| " 'dataset_y': '../datasets/Alkane/dataset_boiling_point_names.txt'}, \n", | |||
| " # contains single node graph, node symb\n", | |||
| " {'name': 'MAO', 'dataset': '../datasets/MAO/dataset.ds'}, # node/edge symb\n", | |||
| " {'name': 'PAH', 'dataset': '../datasets/PAH/dataset.ds'}, # unlabeled\n", | |||
| " {'name': 'MUTAG', 'dataset': '../datasets/MUTAG/MUTAG_A.txt'}, # node/edge symb\n", | |||
| " {'name': 'Letter-med', 'dataset': '../datasets/Letter-med/Letter-med_A.txt'},\n", | |||
| " # node nsymb\n", | |||
| " {'name': 'ENZYMES', 'dataset': '../datasets/ENZYMES_txt/ENZYMES_A_sparse.txt'},\n", | |||
| " # node symb/nsymb\n", | |||
| "# {'name': 'Mutagenicity', 'dataset': '../datasets/Mutagenicity/Mutagenicity_A.txt'},\n", | |||
| "# # node/edge symb\n", | |||
| " {'name': 'D&D', 'dataset': '../datasets/DD/DD_A.txt'}, # node symb\n", | |||
| "\n", | |||
| " # {'name': 'COIL-DEL', 'dataset': '../datasets/COIL-DEL/COIL-DEL_A.txt'}, # edge symb, node nsymb\n", | |||
| " # # # {'name': 'BZR', 'dataset': '../datasets/BZR_txt/BZR_A_sparse.txt'}, # node symb/nsymb\n", | |||
| " # # # {'name': 'COX2', 'dataset': '../datasets/COX2_txt/COX2_A_sparse.txt'}, # node symb/nsymb\n", | |||
| " # {'name': 'Fingerprint', 'dataset': '../datasets/Fingerprint/Fingerprint_A.txt'},\n", | |||
| " #\n", | |||
| " # # {'name': 'DHFR', 'dataset': '../datasets/DHFR_txt/DHFR_A_sparse.txt'}, # node symb/nsymb\n", | |||
| " # # {'name': 'SYNTHETIC', 'dataset': '../datasets/SYNTHETIC_txt/SYNTHETIC_A_sparse.txt'}, # node symb/nsymb\n", | |||
| " # # {'name': 'MSRC9', 'dataset': '../datasets/MSRC_9_txt/MSRC_9_A.txt'}, # node symb\n", | |||
| " # # {'name': 'MSRC21', 'dataset': '../datasets/MSRC_21_txt/MSRC_21_A.txt'}, # node symb\n", | |||
| " # # {'name': 'FIRSTMM_DB', 'dataset': '../datasets/FIRSTMM_DB/FIRSTMM_DB_A.txt'}, # node symb/nsymb ,edge nsymb\n", | |||
| "\n", | |||
| " # # {'name': 'PROTEINS', 'dataset': '../datasets/PROTEINS_txt/PROTEINS_A_sparse.txt'}, # node symb/nsymb\n", | |||
| " # # {'name': 'PROTEINS_full', 'dataset': '../datasets/PROTEINS_full_txt/PROTEINS_full_A_sparse.txt'}, # node symb/nsymb\n", | |||
| "# {'name': 'AIDS', 'dataset': '../datasets/AIDS/AIDS_A.txt'}, # node symb/nsymb, edge symb\n", | |||
| " {'name': 'NCI1', 'dataset': '../datasets/NCI1/NCI1.mat',\n", | |||
| " 'extra_params': {'am_sp_al_nl_el': [1, 1, 2, 0, -1]}}, # node symb\n", | |||
| " {'name': 'NCI109', 'dataset': '../datasets/NCI109/NCI109.mat',\n", | |||
| " 'extra_params': {'am_sp_al_nl_el': [1, 1, 2, 0, -1]}}, # node symb\n", | |||
| " # {'name': 'NCI-HIV', 'dataset': '../datasets/NCI-HIV/AIDO99SD.sdf',\n", | |||
| " # 'dataset_y': '../datasets/NCI-HIV/aids_conc_may04.txt',}, # node/edge symb\n", | |||
| "\n", | |||
| " # # not working below\n", | |||
| " # {'name': 'PTC_FM', 'dataset': '../datasets/PTC/Train/FM.ds',},\n", | |||
| " # {'name': 'PTC_FR', 'dataset': '../datasets/PTC/Train/FR.ds',},\n", | |||
| " # {'name': 'PTC_MM', 'dataset': '../datasets/PTC/Train/MM.ds',},\n", | |||
| " # {'name': 'PTC_MR', 'dataset': '../datasets/PTC/Train/MR.ds',},\n", | |||
| "]\n", | |||
| "estimator = weisfeilerlehmankernel\n", | |||
| "param_grid_precomputed = {'base_kernel': ['subtree'], \n", | |||
| " 'height': np.linspace(0, 10, 11)}\n", | |||
| "param_grid = [{'C': np.logspace(-10, 4, num=29, base=10)},\n", | |||
| " {'alpha': np.logspace(-10, 10, num=41, base=10)}]\n", | |||
| "\n", | |||
| "for ds in dslist:\n", | |||
| " print()\n", | |||
| " print(ds['name'])\n", | |||
| " model_selection_for_precomputed_kernel(\n", | |||
| " ds['dataset'],\n", | |||
| " estimator,\n", | |||
| " param_grid_precomputed,\n", | |||
| " (param_grid[1] if ('task' in ds and ds['task']\n", | |||
| " == 'regression') else param_grid[0]),\n", | |||
| " (ds['task'] if 'task' in ds else 'classification'),\n", | |||
| " NUM_TRIALS=30,\n", | |||
| " datafile_y=(ds['dataset_y'] if 'dataset_y' in ds else None),\n", | |||
| " extra_params=(ds['extra_params'] if 'extra_params' in ds else None),\n", | |||
| " ds_name=ds['name'],\n", | |||
| " n_jobs=multiprocessing.cpu_count(),\n", | |||
| " read_gm_from_file=False,\n", | |||
| " verbose=True)\n", | |||
| " print()" | |||
| ] | |||
| } | |||
| ], | |||
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