Table 3.
Median AUC and PM values with their median absolute deviations
Metric | Csize | Policy | MLQSAR dataset | NRLIST dataset | ||||
---|---|---|---|---|---|---|---|---|
MACCS | ECFP4 | UMOP2D | MACCS | ECFP4 | UMOP2D | |||
AUC | 2 | Oppo | 0.542±0.059✠▼ | 0.548±0.052✠ | 0.571±0.055 | 0.643±0.119 | 0.699±0.124 | 0.696±0.131 |
Opti | 0.514±0.061▼ | 0.542±0.046✠◊ | 0.564±0.057◊ | 0.624±0.115 | 0.698±0.129◊ | 0.700± 0.142◊ | ||
Real | 0.549±0.061◊ | 0.052±0.053✠◊ | 0.518±0.060▼ | 0.632±0.106 | 0.696±0.119◊ | 0.646±0.105 | ||
Sing | 0.544±0.064◊ | 0.530±0.053◊ | 0.540±0.051 | 0.581±0.100 | 0.603±0.104 | 0.598±0.122 | ||
5 | Oppo | 0.543±0.055 | 0.530±0.053 | 0.577±0.057 | 0.577±0.057 | 0.814±0.088 | 0.799±0.992 | |
Opti | 0.460±0.073▼ | 0.536±0.040 | 0.569±0.051◊ | 0.625±0.092 | 0.802±0.111 | 0.802±0.098 | ||
Real | 0.569±0.058◊ | 0.562±0.052◊ | 0.496±0.057▼ | 0.675±0.086 | 0.774±0.087 | 0.709±0.092 | ||
Sing | 0.536±0.065 | 0.521±0.051 | 0.536±0.053 | 0.574±0.100 | 0.600±0.106 | 0.598±0.123 | ||
10 | Oppo | 0.569±0.047 | 0.586±0.047 | 0.607±0.051 | 0.847±0.061 | 0.873±0.055 | 0.856±0.060 | |
Opti | 0.435±0.090▼ | 0.554±0.045 | 0.591±0.043◊ | 0.601±0.078 | 0.853±0.081 | 0.841±0.084 | ||
Real | 0.571±0.065◊ | 0.578±0.044 | 0.495±0.053▼ | 0.705±0.078 | 0.803±0.083 | 0.738±0.081 | ||
Sing | 0.532±0.067 | 0.525±0.054 | 0.537±0.049 | 0.573±0.099 | 0.597±0.107 | 0.595±0.125 | ||
2 | Oppo | 0.588±0.059✠ | 0.615±0.058 | 0.615±0.074 | 0.912±0.088 | 0.933±0.067 | 0.933±0.067 | |
Opti | 0.542±0.071▼ | 0.609±0.053◊ | 0.621±0.073✠◊ | 0.875±0.116 | 0.941±0.059◊ | 0.930±0.070◊ | ||
Real | 0.588±0.066✠◊ | 0.593±0.074✠◊ | 0.536±0.074▼ | 0.896±0.104◊ | 0.933±0.067◊ | 0.758±0.140 | ||
Sing | 0.575±0.077◊ | 0.585±0.075 | 0.585±0.084 | 0.826±0.155 | 0.870±0.130 | 0.832±0.163 | ||
5 | Oppo | 0.600±0.058 | 0.635±0.065 | 0.651±0.060 | 0.950±0.050 | 0.968±0.032 | 0.959±0.041 | |
Opti | 0.452±0.075▼ | 0.613±0.059◊ | 0.654±0.055◊ | 0.804±0.137▼ | 0.979±0.021 | 0.969±0.031 | ||
Real | 0.612±0.073◊ | 0.623±0.068◊ | 0.523±0.068▼ | 0.899±0.101 | 0.955±0.045 | 0.763±0.160▼ | ||
Sing | 0.569±0.086 | 0.568±0.079 | 0.579±0.084 | 0.817±0.152 | 0.866±0.130 | 0.830±0.161 | ||
10 | Oppo | 0.637±0.047 | 0.690±0.045 | 0.688±0.043 | 0.964±0.036 | 0.968±0.032 | 0.956±0.040 | |
Opti | 0.405±0.099▼ | 0.660±0.051 | 0.674±0.041◊ | 0.726±0.170▼ | 0.973±0.027 | 0.969±0.031 | ||
Real | 0.617±0.063◊ | 0.635±0.074 | 0.528±0.063▼ | 0.896±0.090 | 0.951±0.049 | 0.724±0.146▼ | ||
Sing | 0.571±0.082 | 0.576±0.078 | 0.576±0.079 | 0.809±0.158 | 0.862±0.134 | 0.830±0.155 |
‘csize’ stands for consensus size. A ‘✠’ indicates that a distribution of peformance metric values is not significantly different from the one of the single policy (Kolmogorov–Smirnov test with p-value ). A ‘◊’ indicates that a distribution of peformance metric values is not significantly different from the one of the opportunist policy. A ‘▼’ indicates performance worse than the single policy