Prediction set

{
  "id": "MLC-T-CHM-009369",
  "term": "Prediction set",
  "field": "Chemistry",
  "definition": "A collection of chemical compounds or data points used to evaluate the performance of a computational model after it has been trained and validated. These compounds are not included in the training or test sets, providing an independent assessment of the model's ability to generalize to new, unseen data. The prediction set assesses the model's real-world applicability in drug discovery or materials science.",
  "subject": "Chemistry and Human Health",
  "see_also": [
    "test set"
  ],
  "references": [
    "PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 253 (https://doi.org/10.1515/pac-2012-1204)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/prediction-set/"
}