artifacts/scaffold_aware/repeat_2/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": 0,
      "mae": NaN
    },
    {
      "similarity_lower": 0.2,
      "similarity_upper": 0.4,
      "n": 71,
      "mae": 0.800289062699296
    },
    {
      "similarity_lower": 0.4,
      "similarity_upper": 0.6,
      "n": 235,
      "mae": 0.712202015292101
    },
    {
      "similarity_lower": 0.6,
      "similarity_upper": 0.8,
      "n": 445,
      "mae": 0.6104335652658802
    },
    {
      "similarity_lower": 0.8,
      "similarity_upper": 1.0,
      "n": 4,
      "mae": 0.37715472173361997
    }
  ],
  "threshold_sensitivity": [
    {
      "threshold": 0.3,
      "accepted_n": 728,
      "rejected_n": 27,
      "accepted_coverage": 0.9642384105960264,
      "accepted_mae": 0.6484598428915888,
      "rejected_mae": 0.9355846981654936
    },
    {
      "threshold": 0.4,
      "accepted_n": 684,
      "rejected_n": 71,
      "accepted_coverage": 0.9059602649006623,
      "accepted_mae": 0.6440336681635891,
      "rejected_mae": 0.800289062699296
    },
    {
      "threshold": 0.5,
      "accepted_n": 596,
      "rejected_n": 159,
      "accepted_coverage": 0.7894039735099337,
      "accepted_mae": 0.6249350841204688,
      "rejected_mae": 0.7853977505644373
    }
  ],
  "spearman_similarity_vs_absolute_error": -0.14415302704656646,
  "spearman_model_spread_vs_absolute_error": 0.2861944367932425
}