artifacts/scaffold_aware/repeat_3/prospective_domain_diagnostics.json

{
  "interpretation": "Maximum training-set Tanimoto is a prospective structural-domain diagnostic. Base-model standard deviation is uncalibrated model disagreement, not a confidence interval.",
  "similarity_bins": [
    {
      "similarity_lower": 0.0,
      "similarity_upper": 0.2,
      "n": 4,
      "mae": 0.9316720822254423
    },
    {
      "similarity_lower": 0.2,
      "similarity_upper": 0.4,
      "n": 78,
      "mae": 0.8849285140097334
    },
    {
      "similarity_lower": 0.4,
      "similarity_upper": 0.6,
      "n": 254,
      "mae": 0.6907338347282547
    },
    {
      "similarity_lower": 0.6,
      "similarity_upper": 0.8,
      "n": 407,
      "mae": 0.6081678287092848
    },
    {
      "similarity_lower": 0.8,
      "similarity_upper": 1.0,
      "n": 12,
      "mae": 0.7199116374664865
    }
  ],
  "threshold_sensitivity": [
    {
      "threshold": 0.3,
      "accepted_n": 717,
      "rejected_n": 38,
      "accepted_coverage": 0.9496688741721855,
      "accepted_mae": 0.6537510555948612,
      "rejected_mae": 0.9374011977736562
    },
    {
      "threshold": 0.4,
      "accepted_n": 673,
      "rejected_n": 82,
      "accepted_coverage": 0.8913907284768212,
      "accepted_mae": 0.6413219018651611,
      "rejected_mae": 0.8872086880690363
    },
    {
      "threshold": 0.5,
      "accepted_n": 572,
      "rejected_n": 183,
      "accepted_coverage": 0.7576158940397351,
      "accepted_mae": 0.6219684156370159,
      "rejected_mae": 0.811993544440117
    }
  ],
  "spearman_similarity_vs_absolute_error": -0.21224754709187837,
  "spearman_model_spread_vs_absolute_error": 0.22882272666123177
}