File size: 10,496 Bytes
07cd9e4
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
{
  "status": "complete",
  "model_id": "esmfold2_300",
  "wandb_url": "https://wandb.ai/lhallee/fastplms-confidence/runs/fcbac1a4d26f",
  "donor": {
    "target_count": 128,
    "strata_counts": {
      "monomer": 64,
      "dimer": 64
    },
    "final_test_strata_counts": {
      "monomer": 64,
      "dimer": 64
    },
    "atom_mae": 0.5695407442317932,
    "ca_mae": 0.6056841784168805,
    "calibration_error_10bin": 0.5631471234032922,
    "target_plddt_spearman": -0.3852316425563084,
    "tm_spearman": -0.21299327046328512,
    "tm_spearman_by_stratum": {
      "monomer": -0.21263736263736263,
      "dimer": -0.29345238095238096
    },
    "iptm_dockq_spearman": -0.4261904761904762,
    "plddt_ce": 8.388478547334671,
    "pae_ce": 4.300485379062593,
    "pae_overflow_fraction": 0.0754177343501361,
    "bootstrap": {
      "atom_mae": [
        0.5453096450621335,
        0.5911277241219608
      ],
      "target_plddt_spearman": {
        "interval": [
          -0.5289939067146344,
          -0.22038584049522206
        ],
        "valid_resamples": 1000
      },
      "iptm_dockq_spearman": {
        "interval": [
          -0.6158940397350994,
          -0.1971110856356758
        ],
        "valid_resamples": 1000
      }
    }
  },
  "candidate": {
    "target_count": 128,
    "strata_counts": {
      "monomer": 64,
      "dimer": 64
    },
    "final_test_strata_counts": {
      "monomer": 64,
      "dimer": 64
    },
    "atom_mae": 0.06817517379970428,
    "ca_mae": 0.06820435655751748,
    "calibration_error_10bin": 0.03340822580629261,
    "target_plddt_spearman": 0.9092485350668376,
    "tm_spearman": 0.8643964017579198,
    "tm_spearman_by_stratum": {
      "monomer": 0.8711996336996337,
      "dimer": 0.8872252747252747
    },
    "iptm_dockq_spearman": 0.8345238095238096,
    "plddt_ce": 2.433755501639098,
    "pae_ce": 2.5942307733930647,
    "pae_overflow_fraction": 0.0754177343501361,
    "bootstrap": {
      "atom_mae": [
        0.06288985763683846,
        0.0744619580188146
      ],
      "target_plddt_spearman": {
        "interval": [
          0.8509362631324391,
          0.9446829212454212
        ],
        "valid_resamples": 1000
      },
      "iptm_dockq_spearman": {
        "interval": [
          0.7460353836281969,
          0.8904134692475089
        ],
        "valid_resamples": 1000
      }
    }
  },
  "donor_validation": {
    "target_count": 128,
    "strata_counts": {
      "monomer": 64,
      "dimer": 64
    },
    "final_test_strata_counts": {
      "monomer": 0,
      "dimer": 0
    },
    "atom_mae": 0.5254307899025595,
    "ca_mae": 0.5594046994878579,
    "calibration_error_10bin": 0.5128657818786565,
    "target_plddt_spearman": -0.3417700512726607,
    "tm_spearman": -0.044108221937374105,
    "tm_spearman_by_stratum": {
      "monomer": 0.07101648351648351,
      "dimer": -0.28246336996336996
    },
    "iptm_dockq_spearman": -0.27902930402930404,
    "plddt_ce": 7.630597982555628,
    "pae_ce": 4.341839177533984,
    "pae_overflow_fraction": 0.07673005861519755,
    "bootstrap": {
      "atom_mae": [
        0.5032883790599141,
        0.5471412852883484
      ],
      "target_plddt_spearman": {
        "interval": [
          -0.49586720091585573,
          -0.17755431423273277
        ],
        "valid_resamples": 1000
      },
      "iptm_dockq_spearman": {
        "interval": [
          -0.4764501053789059,
          -0.03580269551664069
        ],
        "valid_resamples": 1000
      }
    }
  },
  "candidate_validation": {
    "target_count": 128,
    "strata_counts": {
      "monomer": 64,
      "dimer": 64
    },
    "final_test_strata_counts": {
      "monomer": 0,
      "dimer": 0
    },
    "atom_mae": 0.07732774366937752,
    "ca_mae": 0.07663200609036576,
    "calibration_error_10bin": 0.04204978506518694,
    "target_plddt_spearman": 0.8588685680278337,
    "tm_spearman": 0.7707265152902398,
    "tm_spearman_by_stratum": {
      "monomer": 0.7571886446886447,
      "dimer": 0.7703754578754579
    },
    "iptm_dockq_spearman": 0.7984432234432235,
    "plddt_ce": 2.7147192833945155,
    "pae_ce": 2.810462028719485,
    "pae_overflow_fraction": 0.07673005861519755,
    "bootstrap": {
      "atom_mae": [
        0.07125816427563739,
        0.0836436064316983
      ],
      "target_plddt_spearman": {
        "interval": [
          0.7815077470794627,
          0.9064800082416639
        ],
        "valid_resamples": 1000
      },
      "iptm_dockq_spearman": {
        "interval": [
          0.6957378551787351,
          0.8608552179293276
        ],
        "valid_resamples": 1000
      }
    }
  },
  "donor_sample_ranking": {
    "paired_target_count": 128,
    "seed_rank_spearman": 0.9951016297381432,
    "mean_abs_plddt_delta": 0.002224155022515173,
    "plddt_selection": {
      "paired_target_count": 128,
      "confidence_tie_count": 0,
      "quality_tie_count": 0,
      "comparable_count": 128,
      "selection_accuracy": 0.453125,
      "mean_regret": 0.0028146488073370075
    },
    "interface_selection": {
      "paired_target_count": 64,
      "confidence_tie_count": 0,
      "quality_tie_count": 1,
      "comparable_count": 63,
      "selection_accuracy": 0.5238095238095238,
      "mean_regret": 0.004460188229604441
    }
  },
  "candidate_sample_ranking": {
    "paired_target_count": 128,
    "seed_rank_spearman": 0.9999542208386742,
    "mean_abs_plddt_delta": 0.00030963333569598286,
    "plddt_selection": {
      "paired_target_count": 128,
      "confidence_tie_count": 2,
      "quality_tie_count": 0,
      "comparable_count": 126,
      "selection_accuracy": 0.47619047619047616,
      "mean_regret": 0.0035664302088727336
    },
    "interface_selection": {
      "paired_target_count": 64,
      "confidence_tie_count": 0,
      "quality_tie_count": 1,
      "comparable_count": 63,
      "selection_accuracy": 0.4603174603174603,
      "mean_regret": 0.009132008979248688
    }
  },
  "frequency": {
    "plddt_ce": 3.0118676008664265,
    "pae_ce": 3.1474583894753394,
    "final_test_strata_counts": {
      "monomer": 64,
      "dimer": 64
    },
    "training_target_count": 1024,
    "evaluation_target_count": 256,
    "evaluation_seed_count": 2,
    "evaluation_strata_counts_per_seed": {
      "monomer": 64,
      "dimer": 64
    }
  },
  "acceptance": {
    "accepted": true,
    "gates": {
      "plddt_mae": true,
      "calibration_error": true,
      "plddt_spearman": true,
      "iptm_dockq_spearman": true,
      "plddt_beats_donor": true,
      "pae_beats_donor": true,
      "plddt_beats_frequency": true,
      "pae_beats_frequency": true,
      "donor_rank_decrease": true
    },
    "thresholds": {
      "atom_mae": 0.1,
      "calibration_error_10bin": 0.05,
      "target_plddt_spearman": 0.5,
      "iptm_dockq_spearman": 0.3,
      "max_donor_rank_decrease": 0.02
    }
  },
  "frequency_baseline": {
    "smoothing": 1.0,
    "plddt_probabilities": [
      0.000931098696461958,
      0.000931098696461958,
      0.0009449540630782633,
      0.0009911233502995448,
      0.0011711755430977486,
      0.001440673581083988,
      0.0017814490446816265,
      0.0021430018773567565,
      0.0026765985444911254,
      0.003107925411659199,
      0.0034949159405265927,
      0.0038660645877081406,
      0.0041875443792647555,
      0.004416723488265866,
      0.004652040507641893,
      0.004955329548761708,
      0.005179934849715841,
      0.005341460199168628,
      0.005628974312223004,
      0.005707396781842487,
      0.006186599775042935,
      0.006448753793854761,
      0.00673496658859172,
      0.007196936716902573,
      0.00725224983883613,
      0.00807116451311827,
      0.008154673378044201,
      0.008497713183291173,
      0.008992957379852498,
      0.009360068899733136,
      0.009977480170160098,
      0.01068259735002636,
      0.011448258342199204,
      0.012239635236966234,
      0.013089483509392836,
      0.014324816560521012,
      0.015026464651658838,
      0.01640384553722464,
      0.018499425115623885,
      0.02063414909069957,
      0.024445358429190406,
      0.029517597327017406,
      0.037018094929774696,
      0.04770274407762743,
      0.06353974293232739,
      0.08629188733113399,
      0.11433374887718874,
      0.14321208691712897,
      0.13023975033947127,
      0.04092726580360863
    ],
    "pae_probabilities": [
      0.05931857862849552,
      0.10810910557773173,
      0.10562878008019455,
      0.08968394287014216,
      0.07334190261732847,
      0.05923688299605289,
      0.048156723124218585,
      0.039358975236097965,
      0.03259922442151289,
      0.0272474072183036,
      0.023088212726873024,
      0.019719880881823675,
      0.01706198340468625,
      0.014916910384955254,
      0.01309733297387208,
      0.011576294199945226,
      0.010364950781527103,
      0.009305077611625637,
      0.00845320629502813,
      0.007727931353306024,
      0.007095618407863639,
      0.006577058137305903,
      0.006110411041532493,
      0.005726507068238489,
      0.005393083197370827,
      0.005079461002465184,
      0.004822247176272697,
      0.004599866432041237,
      0.004400762950731808,
      0.004222277582056844,
      0.00406125996633285,
      0.003939756121938397,
      0.003815205251827356,
      0.0037050775170126594,
      0.0036141900952417986,
      0.003532998287572617,
      0.003457748968113842,
      0.0033856150778956433,
      0.00331470405749782,
      0.0032629082527746277,
      0.0031996332941383364,
      0.003171191496694765,
      0.003124025944630317,
      0.0030667063542682686,
      0.0030067022473599905,
      0.002952870396778799,
      0.002922679238411289,
      0.002852933035598229,
      0.002807928174928141,
      0.0027641222216264884,
      0.0027379880990658595,
      0.002694533265611688,
      0.002652485269606279,
      0.0026242601143752274,
      0.0026017813862754713,
      0.0025723407212765404,
      0.0025367232571995293,
      0.002525352035636057,
      0.0024758007638146146,
      0.0024511424536493506,
      0.002425278865814468,
      0.0023799489532513964,
      0.002361836834288547,
      0.0689816755998929
    ],
    "plddt_ce": 3.0118676008664265,
    "pae_ce": 3.1474583894753394,
    "training_target_count": 1024,
    "evaluation_target_count": 256
  },
  "elapsed_seconds": 1668.896791358,
  "controller_app_id": "ap-IBxoNRDp2HR9PxgauONgYF",
  "controller_call_id": "4ae26e8136da447bb8e282a4fd749b35"
}