add gpu results

analyze_results.ipynb

@@ -7,7 +7,7 @@
    "outputs": [],
    "source": [
     "results = {\n",
-         'gpu': {'caco2_wang': [0.308, 0.01], 'hia_hou': [0.933, 0.015], 'pgp_broccatelli': [0.923, 0.002], 'bioavailability_ma': [0.679, 0.021], 'lipophilicity_astrazeneca': [0.56, 0.006], 'solubility_aqsoldb': [0.8, 0.01], 'bbb_martins': [0.907, 0.004], 'ppbr_az': [8.478, 0.183], 'vdss_lombardo': [0.547, 0.031], 'cyp2d6_veith': [0.645, 0.004], 'cyp3a4_veith': [0.848, 0.005], 'cyp2c9_veith': [0.76, 0.004], 'cyp2d6_substrate_carbonmangels': [0.675, 0.017], 'cyp3a4_substrate_carbonmangels': [0.666, 0.01], 'cyp2c9_substrate_carbonmangels': [0.372, 0.022], 'half_life_obach': [0.396, 0.065], 'clearance_microsome_az': [0.518, 0.006], 'clearance_hepatocyte_az': [0.3, 0.03], 'herg': [0.832, 0.011], 'ames': [0.818, 0.004], 'dili': [0.925, 0.008], 'ld50_zhu': [0.619, 0.011]},
+    "    'gpu': {'caco2_wang': [0.308, 0.01], 'hia_hou': [0.933, 0.015], 'pgp_broccatelli': [0.923, 0.002], 'bioavailability_ma': [0.679, 0.021], 'lipophilicity_astrazeneca': [0.56, 0.006], 'solubility_aqsoldb': [0.8, 0.01], 'bbb_martins': [0.907, 0.004], 'ppbr_az': [8.478, 0.183], 'vdss_lombardo': [0.547, 0.031], 'cyp2d6_veith': [0.645, 0.004], 'cyp3a4_veith': [0.848, 0.005], 'cyp2c9_veith': [0.76, 0.004], 'cyp2d6_substrate_carbonmangels': [0.675, 0.017], 'cyp3a4_substrate_carbonmangels': [0.666, 0.01], 'cyp2c9_substrate_carbonmangels': [0.372, 0.022], 'half_life_obach': [0.396, 0.065], 'clearance_microsome_az': [0.518, 0.006], 'clearance_hepatocyte_az': [0.3, 0.03], 'herg': [0.832, 0.011], 'ames': [0.818, 0.004], 'dili': [0.925, 0.008], 'ld50_zhu': [0.619, 0.011]},\n",
     "    'all': {'caco2_wang': [0.314, 0.025], 'hia_hou': [0.997, 0.003], 'pgp_broccatelli': [0.941, 0.001], 'bioavailability_ma': [0.697, 0.009], 'lipophilicity_astrazeneca': [0.465, 0.004], 'solubility_aqsoldb': [0.752, 0.008], 'bbb_martins': [0.923, 0.001], 'ppbr_az': [9.433, 0.191], 'vdss_lombardo': [0.546, 0.021], 'cyp2d6_veith': [0.720, 0.003], 'cyp3a4_veith': [0.878, 0.002], 'cyp2c9_veith': [0.826, 0.002], 'cyp2d6_substrate_carbonmangels': [0.705, 0.015], 'cyp3a4_substrate_carbonmangels': [0.650, 0.002], 'cyp2c9_substrate_carbonmangels': [0.484, 0.008], 'half_life_obach': [0.460, 0.029], 'clearance_microsome_az': [0.586, 0.015], 'clearance_hepatocyte_az': [0.463, 0.013], 'herg': [0.842, 0.006], 'ames': [0.848, 0.004], 'dili': [0.956, 0.002], 'ld50_zhu': [0.607, 0.008]},\n",
     "    'all (best_val)': {'caco2_wang': [0.350, 0.025], 'hia_hou': [0.993, 0.003], 'pgp_broccatelli': [0.942, 0.001], 'bioavailability_ma': [0.689, 0.009], 'lipophilicity_astrazeneca': [0.456, 0.004], 'solubility_aqsoldb': [0.741, 0.008], 'bbb_martins': [0.924, 0.001], 'ppbr_az': [7.969, 0.191], 'vdss_lombardo': [0.535, 0.021], 'cyp2d6_veith': [0.719, 0.003], 'cyp3a4_veith': [0.877, 0.002], 'cyp2c9_veith': [0.823, 0.002], 'cyp2d6_substrate_carbonmangels': [0.695, 0.015], 'cyp3a4_substrate_carbonmangels': [0.663, 0.002], 'cyp2c9_substrate_carbonmangels': [0.474, 0.008], 'half_life_obach': [0.495, 0.029], 'clearance_microsome_az': [0.628, 0.015], 'clearance_hepatocyte_az': [0.446, 0.013], 'herg': [0.846, 0.006], 'ames': [0.849, 0.004], 'dili': [0.956, 0.002], 'ld50_zhu': [0.585, 0.008]},\n",
     "    'pcba_g25_n4': {'caco2_wang': [0.45, 0.025], 'hia_hou': [0.988, 0.003], 'pgp_broccatelli': [0.942, 0.001], 'bioavailability_ma': [0.717, 0.009], 'lipophilicity_astrazeneca': [0.458, 0.004], 'solubility_aqsoldb': [0.749, 0.008], 'bbb_martins': [0.925, 0.001], 'ppbr_az': [9.105, 0.191], 'vdss_lombardo': [0.495, 0.021], 'cyp2d6_veith': [0.709, 0.003], 'cyp3a4_veith': [0.869, 0.002], 'cyp2c9_veith': [0.818, 0.002], 'cyp2d6_substrate_carbonmangels': [0.707, 0.015], 'cyp3a4_substrate_carbonmangels': [0.647, 0.002], 'cyp2c9_substrate_carbonmangels': [0.423, 0.008], 'half_life_obach': [0.24, 0.029], 'clearance_microsome_az': [0.585, 0.015], 'clearance_hepatocyte_az': [0.44, 0.013], 'herg': [0.854, 0.006], 'ames': [0.842, 0.004], 'dili': [0.95, 0.002], 'ld50_zhu': [0.606, 0.008]},\n",