File size: 1,758 Bytes
84a242a
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
{
  "status": "pass",
  "complexes": 3179,
  "algorithms": [
    "surfdock",
    "unimol",
    "diffdock",
    "diffdock_l",
    "gnina",
    "autodock",
    "smina"
  ],
  "score_shape": [
    3179,
    7
  ],
  "runtime_shape": [
    3179,
    7
  ],
  "combined_feature_shape": [
    3179,
    260
  ],
  "fold_counts": {
    "0": 636,
    "1": 636,
    "2": 636,
    "3": 636,
    "4": 635
  },
  "training_counts": {
    "0": 2543,
    "1": 2543,
    "2": 2543,
    "3": 2543,
    "4": 2544
  },
  "finite": {
    "scores": true,
    "runtimes": true,
    "features": true
  },
  "positive_runtime": true,
  "sha256": {
    "/Users/wanweilin/Documents/PORT-AS/MolAS_AL_restart/AL_MolAS/data/raw/moad_rmsd_trimmed.csv": "ef6eb247fa499fd11072ef966a265b76e3c06903cbb1339ce58f4cd8cc2de92c",
    "/Users/wanweilin/Documents/PORT-AS/MolAS_AL_restart/AL_MolAS/data/raw/moad_pb_ratio_trimmed.csv": "b73d1a864675e2f30b2be2261981b50df3af050dae51d455b2f5fc9e638f7500",
    "/Users/wanweilin/Documents/PORT-AS/MolAS_AL_restart/AL_MolAS/data/raw/moad_runtime_trimmed.csv": "f0df14e2ef6e3596516353b6ce534487d2d8b9ea99bf7e376246a3a9aa83febf",
    "/Users/wanweilin/Documents/PORT-AS/MolAS_AL_restart/AL_MolAS/cost_aware_design2/outputs/cache/complex_features_ligand_protein_d256_seed0.npy": "10b4a50f5cfc3de000ab06d0b8112146486e63571ad9db252455dd5af3976a91",
    "/Users/wanweilin/Documents/PORT-AS/MolAS_AL_restart/AL_MolAS/mean_ucb_cost_5fold_paper/inputs/moad_physical_descriptors_filtered.csv": "cd7062f2242fcc930ff7073310e00d891bcb1be797e23fdd712ea39906ae9530",
    "/Users/wanweilin/Documents/PORT-AS/MolAS_AL_restart/AL_MolAS/mean_ucb_cost_5fold_paper/inputs/moad_5fold_split_seed42.csv": "af717b403bc9e31ec9ca37bca86a57ef4ea46af0b4e75feeeb4e531ba13814b8"
  }
}