Матеріали курсу 365.240, VL Artificial Intelligence in Life Sciences, Sohvi Iiri Maria Luukkonen / Günter Klambauer, 2026S та відповіді на тести | moodle.jku.at

A QSAR classifier is trained for virtual screening on a dataset with very few active compounds. Which evaluation concern is most important?

Class imbalance may make precision and recall unstable, so evaluation should rely only on AUC-ROC.

Class imbalance may make accuracy too pessimistic, so overall error rate should be preferred over active-class recovery.

High overall accuracy may hide poor recovery of active compounds, so metrics such as precision, recall, AUC-PR, MCC, or early-recognition metrics should be examined.

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365.240, VL Artificial Intelligence in Life Sciences, Sohvi Iiri Maria Luukkonen / Günter Klambauer, 2026S

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