Beyond Single-Turn Confidence: Trajectory-Adapted Uncertainty Quantification for LLM Agents

Uncertainty Quantification (UQ) is widely regarded as the primary safeguard for deploying Large Language Models (LLMs) in high-stakes domains. However, we argue that the field suffers from a category error: mainstream UQ methods for LLMs are just unsupervised clustering algorithms. We demonstrate that most current approaches inherently quantify the internal consistency of the model's generations rather than their external correctness. Consequently, current methods are fundamentally blind to factual reality and fail to detect ``confident hallucinations,'' where models exhibit high confidence in stable but incorrect answers. Therefore, the current UQ methods may create a deceptive sense of safety when deploying the models with uncertainty. In detail, we identify three critical pathologies resulting from this dependence on internal state: a hyperparameter sensitivity crisis that renders deployment unsafe, an internal evaluation cycle that conflates stability with truth, and a fundamental lack of ground truth that forces reliance on unstable proxy metrics to evaluate uncertainty. To resolve this impasse, we advocate for a paradigm shift to UQ and outline a roadmap for the research community to adopt better evaluation metrics and settings, implement mechanism changes for native uncertainty, and anchor verification in objective truth, ensuring that model confidence serves as a reliable proxy for reality.

Language-model agents increasingly emit uncertainty signals throughout a trajectory, but existing agentic UQ evaluations often conflate ranking usefulness with probabilistic truthfulness. AUROC, AUPRC, risk-coverage, Trajectory ECE, and scalarized trajectory scores evaluate discrimination, binwise calibration, or collapsed summaries, but do not strictly elicit the full prefix-conditioned success-probability trace $q_t = P^π(Y=1 | H_t)$. Building on prequential proper scoring, we introduce the Trajectory Proper Score (TPS), a predictor-agnostic family of strictly proper trajectory-level scoring rules for any per-step uncertainty signal calibrated into a probability of eventual success. We prove that TPS strictly elicits the success-probability process under complete observation, within the chosen score family and weight schedule. We extend the construction to administratively censored trajectories by projecting the complete-data score onto the observable stopped prefix, yielding an exact $q_Z$-weighted reduced score and a tractable approximation when $q_Z$ is unestimated. We further show that common trajectory evaluators target weaker objects than the full prefix-conditioned probability process: Trajectory ECE is resolution-blind, while scalarized Trajectory Brier elicits only the collapsed scalar, not the full trace. Experiments on StrategyQA, Tau2-Bench, HotpotQA, and WebShop show that these theoretical distinctions are operationally visible: probability recalibration can substantially change TPS while leaving rank metrics nearly unchanged, and the tractable censored approximation can change the verdict relative to complete-only evaluation.

Large language model (LLM)-based agents often make suboptimal tool-use decisions, including unsupported tool invocation and hallucinated direct responses, which may accumulate errors throughout multi-step interactions. Existing approaches mainly improve these behaviors through inference-time correction or coarse-grained reward signals based on decision outcomes and structured checklists, leaving the uncertainty characteristics of agent decisions underexplored. We observe that decision-oriented reinforcement learning tends to weaken the uncertainty separation between correct and incorrect actions, resulting in overconfident mistakes and weaker exploration signals. Therefore, we propose TRUST, which incorporates uncertainty quantification into reward design as a repulsive force for maintaining uncertainty separation, and labels lightweight key-turn annotations for unified post-training of multi-turn trajectories. Experimental results across diverse tool-use benchmarks show that TRUST consistently enhances both decision quality and agent performance while maintaining more reliable uncertainty estimates during optimization.