Table 1 Effect of DsInit size and bin combination on accuracy and efficiency for the initial trained model (repeated 10 times)
From: Efficient iterative virtual screening with Apache Spark and conformal prediction
Trail no. | DsInit (K) | Bins | Accu. (avg) | Accu. (SD) | Eff. (avg) | Eff. (SD) |
|---|---|---|---|---|---|---|
1 | 50 | 1_6 | 45.33 | 47.22 | 65 | 23 |
2 | 50 | 1_5 | 65.33 | 43.95 | 63 | 23 |
3 | 50 | 1_4 | 78.34 | 41.31 | 44 | 17 |
4 | 50 | 2_4 | 94.34 | 4.46 | 79 | 18 |
5 | 100 | 1_6 | 89.67 | 6.37 | 73 | 16 |
6 | 100 | 1_5 | 94.67 | 5.92 | 75 | 18 |
7 | 100 | 1_4 | 88.34 | 29.91 | 31 | 12 |
8 | 100 | 2_4 | 89.67 | 7.45 | 91 | 11 |
9 | 200 | 1_6 | 93.00 | 3.99 | 65 | 15 |
10 | 200 | 1_5 | 96.34 | 1.89 | 76 | 17 |
11 | 200 | 1_4 | 97.67 | 2.25 | 43 | 20 |
12 | 200 | 2_4 | 90.34 | 9.74 | 91 | 6 |
13 | 300 | 1_6 | 86.67 | 8.01 | 44 | 12 |
14 | 300 | 1_5 | 95.34 | 4.50 | 63 | 17 |
15 | 300 | 1_4 | 98.34 | 1.76 | 54 | 22 |
16 | 300 | 2_4 | 86.00 | 7.17 | 94 | 5 |