When an LLM is apprehensive about its answers -- and when its uncertainty is justified

Abstract

Uncertainty estimation is crucial for evaluating Large Language Models (LLMs), particularly in high-stakes domains where incorrect answers result in significant consequences. Numerous approaches consider this problem, while focusing on a specific type of uncertainty, ignoring others. We investigate what estimates, specifically token-wise entropy and model-as-judge (MASJ), would work for multiple-choice question-answering tasks for different question topics. Our experiments consider three LLMs: Phi-4, Mistral, and Qwen of different sizes from 1.5B to 72B and $14$ topics. While MASJ performs similarly to a random error predictor, the response entropy predicts model error in knowledge-dependent domains and serves as an effective indicator of question difficulty: for biology ROC AUC is $0.73$. This correlation vanishes for the reasoning-dependent domain: for math questions ROC-AUC is $0.55$. More principally, we found out that the entropy measure required a reasoning amount. Thus, data-uncertainty related entropy should be integrated within uncertainty estimates frameworks, while MASJ requires refinement. Moreover, existing MMLU-Pro samples are biased, and should balance required amount of reasoning for different subdomains to provide a more fair assessment of LLMs performance.