update (e2e03561) · Commits · 钟慕尧 / deepchem

deepchem/molnet/check_availability.py

+3 −0

Original line number	Diff line number	Diff line
		@@ -205,6 +205,7 @@ CheckFeaturizer = {
		('qm7', 'krr_ft'): ['CoulombMatrix', 1024],
		('qm7', 'textcnn_regression'): ['Raw', None],
		('qm7', 'graphconvreg'): ['GraphConv', 75],
		('qm7', 'weave_regression'): ['Weave', 75],
		('qm7', 'tf_regression_ft'): ['CoulombMatrix', [23, 23]],
		('qm7', 'dtnn'): ['CoulombMatrix', [23, 23]],
		('qm7', 'ani'): ['BPSymmetryFunction', [23, 4]],
		@@ -220,6 +221,7 @@ CheckFeaturizer = {
		('qm8', 'dtnn'): ['CoulombMatrix', [26, 26]],
		('qm8', 'ani'): ['BPSymmetryFunction', [26, 4]],
		('qm8', 'mpnn'): ['MP', [70, 8]],
		('qm8', 'weave_regression'): ['Weave', 75],
		('qm8', 'textcnn_regression'): ['Raw', None],
		('qm9', 'tf_regression'): ['ECFP', 1024],
		('qm9', 'rf_regression'): ['ECFP', 1024],
		@@ -230,6 +232,7 @@ CheckFeaturizer = {
		('qm9', 'dtnn'): ['CoulombMatrix', [29, 29]],
		('qm9', 'ani'): ['BPSymmetryFunction', [29, 4]],
		('qm9', 'mpnn'): ['MP', [70, 8]],
		('qm9', 'weave_regression'): ['Weave', 75],
		('qm9', 'textcnn_regression'): ['Raw', None]
		}

+5 −3

Original line number	Diff line number	Diff line
		@@ -2,7 +2,7 @@ import csv
		import os
		import numpy as np
		import matplotlib.pyplot as plt
		import pickle
		import time

		TODO = {
		('tox21', 'random'): ['weave', 'graphconv', 'tf', 'tf_robust', 'irv', 'xgb', 'logreg', 'textcnn'],
		@@ -17,7 +17,7 @@ TODO = {
		('lipo', 'random'): ['weave_regression', 'graphconvreg', 'tf_regression', 'xgb_regression', 'krr', 'textcnn_regression', 'dag_regression', 'mpnn'],
		('qm7', 'stratified'): ['dtnn', 'graphconvreg', 'tf_regression_ft', 'krr_ft'],
		('qm7b', 'random'): ['dtnn', 'tf_regression_ft', 'krr_ft'],
		('qm8', 'random'): ['dtnn', 'graphconvreg', 'mpnn', 'tf_regression', 'tf_regression_ft'],
		('qm8', 'random'): ['dtnn', 'graphconvreg', 'weave_regression', 'textcnn_regression', 'mpnn', 'tf_regression', 'tf_regression_ft'],
		}

		ORDER = [
		@@ -111,7 +111,9 @@ def plot(dataset, split, path, out_path):
		else:
		ax.set_xlabel('ROC-AUC')
		ax.set_xlim(left=0.4, right=1.)
		ax.set_title("Performance on %s (%s split)" % (dataset, split))
		t = time.localtime(time.time())

		ax.set_title("Performance on %s (%s split), %i-%i-%i" % (dataset, split, t.tm_year, t.tm_mon, t.tm_mday))
		for i in range(len(colors)):
		ax.get_children()[i].set_color(colors[i])
		ax.text(values[i]-0.1, y_pos[i]+0.1, str("%.3f" % values[i]), color='white')