When the Wrong Key Wins: Understanding and Detecting Hallucinations in LLMs

Large language models often produce hallucinated answers that violate prompt-level constraints. A key diagnostic question is whether these failures reflect missing knowledge, or whether the model has the relevant information but follows the wrong inference path. We study this phenomenon as inference misalignment: a mismatch between the answer supported by the prompt and the answer favored by statistically salient latent associations. We formalize this view with a latent key-task model, in which pretraining-frequency imbalance can cause a shortcut path to dominate the constraint-sensitive path and induce positive inference loss. The framework predicts two failure modes: task-retrieval bias in entity disambiguation and key-selection bias in action choice. We introduce TrapQA, a controlled diagnostic testbed with two components. ScientistQA tests disambiguation among similar scientists with supplementary factual probes, while Real-Life Constrained QA tests everyday constraint following under salient shortcuts. Our results show that hallucination can arise from biased latent inference rather than absent knowledge alone.

Large language models (LLMs) hallucinate with confidence: their outputs can be fluent, authoritative, and simply wrong. In medical, legal, and scientific applications this failure causes direct harm, and detecting it from internal model states offers a path to safer deployment. A growing body of work reports that this problem is increasingly tractable, with recent methods achieving high detection performance on widely used benchmarks. We show, however, that much of this apparent progress does not survive scrutiny. Four of the six corpora embed the ground-truth answer directly in the input prompt. A naïve text-similarity baseline we call \textsc{TxTemb} exploits this to achieve near-perfect detection scores without any access to model internals. To measure what genuine detection capability remains once these artifacts are controlled, we conduct a large-scale evaluation spanning twenty-two detection methods, twelve open-source models spanning six architectural families, and six corpora. We further introduce \textbf{DRIFT}, a supervised probe over inter-layer hidden-state transitions, as a point of comparison for live-generation detection. Our findings suggest that the field's reported progress on hallucination detection is substantially explained by benchmark construction artifacts in widely used corpora, and that the majority of established baselines perform near chance under controlled conditions; the consistent exceptions are SAPLMA and DRIFT, both supervised probes on upper-layer hidden states.

We propose a lightweight and single-pass uncertainty quantification method for detecting hallucinations in Large Language Models. The method uses attention matrices to estimate uncertainty without requiring repeated sampling or external models. Specifically, we measure the Kullback-Leibler divergence between each attention head's distribution and a uniform reference distribution, and use these features in a logistic regression probe. Across multiple datasets, task types, and model families, attention divergence is highly predictive of answer correctness and performs competitively with existing uncertainty estimation methods. We find that this signal is concentrated in middle layers and on factual tokens such as named entities and numbers, suggesting that attention dynamics provides an efficient and interpretable white-box signal of model uncertainty.