Position: Uncertainty Quantification in LLMs is Just Unsupervised Clustering

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.

ShadeBench: A Benchmark Dataset for Building Shade Simulation in Sustainable Society

Urban heat exposure is becoming an increasingly critical challenge due to the intensifying urban heat island effect. Fine-grained shade patterns, especially those induced by urban buildings, strongly influence pedestrians' thermal exposure and outdoor activity planning. However, accurately modeling and analyzing urban shade at scale remains difficult because of the lack of large-scale datasets and systematic evaluation frameworks. To address this challenge, we present ShadeBench, a comprehensive dataset and benchmark for urban shade understanding. ShadeBench contains geographically diverse urban scenes with temporally varying simulated shade maps and textual descriptions, together with aligned satellite imagery, building skeleton representations, and 3D building meshes. Built upon this multimodal dataset, ShadeBench supports a range of downstream tasks, including shade generation, shade segmentation, and 3D building reconstruction. We further establish standardized evaluation protocols and baseline methods for these tasks. By enabling scalable and fine-grained shade analysis, ShadeBench provides a foundation for data-driven urban climate research and supports future studies in heat-resilient urban planning and decision-making. The code and dataset are publicly available at https://darl-genai.github.io/shadebench/.

Diagnosing Multi-step Reasoning Failures in Black-box LLMs via Stepwise Confidence Attribution

Large Language Models have achieved strong performance on reasoning tasks with objective answers by generating step-by-step solutions, but diagnosing where a multi-step reasoning trace might fail remains difficult. Confidence estimation offers a diagnostic signal, yet existing methods are restricted to final answers or require internal model access. In this paper, we introduce Stepwise Confidence Attribution (SCA), a framework for closed-source LLMs that assigns step-level confidence based only on generated reasoning traces. SCA applies the Information Bottleneck principle: steps aligning with consensus structures across correct solutions receive high confidence, while deviations are flagged as potentially erroneous. We propose two complementary methods: (1) NIBS, a non-parametric IB approach measuring consistency without graph structures, and (2) GIBS, a graph-based IB model that learns subgraphs through a differentiable mask to capture logical variability. Extensive experiments on mathematical reasoning and multi-hop question answering show that SCA reliably identifies low-confidence steps strongly correlated with reasoning errors. Moreover, using step-level confidence to guide self-correction improves the correction success rate by up to 13.5\% over answer-level feedback.

LEMON: Learning Executable Multi-Agent Orchestration via Counterfactual Reinforcement Learning

Large language models (LLMs) have become a strong foundation for multi-agent systems, but their effectiveness depends heavily on orchestration design. Across different tasks, role design, capacity assignment, and dependency construction jointly affect both solution quality and execution efficiency. Existing approaches automate parts of this design process, yet they often optimize these decisions partially or sequentially, and rely on execution-level feedback that provides limited credit assignment for local orchestration decisions. We propose LEMON (\textbf{L}earning \textbf{E}xecutable \textbf{M}ulti-agent \textbf{O}rchestratio\textbf{N} via Counterfactual Reinforcement Learning), an LLM-based orchestrator that generates an executable orchestration specification. The specification integrates task-specific roles, customized duties, capacity levels, and dependency structure into a single deployable system. To train the orchestrator, we augment the orchestration-level GRPO objective with a localized counterfactual signal that edits role, capacity, or dependency fields and applies the resulting reward contrast only to the edited spans. Experiments on six reasoning and coding benchmarks, including MMLU, GSM8K, AQuA, MultiArith, SVAMP, and HumanEval, show that LEMON achieves state-of-the-art performance among the evaluated multi-agent orchestration methods. Our code is available at https://anonymous.4open.science/r/LEMON-B23C.

When Simulation Lies: A Sim-to-Real Benchmark and Domain-Randomized RL Recipe for Tool-Use Agents

Tool-use language agents are evaluated on benchmarks that assume clean inputs, unambiguous tool registries, and reliable APIs. Real deployments violate all these assumptions: user typos propagate into hallucinated tool names, a misconfigured request timeout can stall an agent indefinitely, and duplicate tool names across servers can freeze an SDK. We study these failures as a sim-to-real gap in the tool-use partially observable Markov decision process (POMDP), where deployment noise enters through the observation, action space, reward-relevant metadata, or transition dynamics. We introduce RobustBench-TC, a benchmark with 22 perturbation types organized by these four POMDP components, each grounded in a verified GitHub issue or documented tool-calling failure. Across 21 models from 1.5B to 32B parameters (including the closed-source o4-mini), the robustness profile is sharply uneven: observation perturbations reduce accuracy by less than 5%, while reward-relevant and transition perturbations reduce accuracy by roughly 40% and 30%, respectively; scale alone does not close these gaps. We then propose ToolRL-DR, a domain-randomization reinforcement learning (RL) recipe that trains a tool-use agent on perturbation-augmented trajectories spanning the three statically encodable POMDP components. On a 3B backbone, ToolRL-DR-Full retains roughly three-quarters of clean accuracy and reaches an aggregate perturbed accuracy comparable to open-source 14B function-calling baselines while substantially narrowing the gap to o4-mini. It closes approximately 27% of the Transition gap despite never seeing transition perturbations in training, suggesting that RL on adversarial static tool-use inputs induces a more persistent retry policy that transfers to unseen runtime failures. The dataset, code and benchmark leaderboard are publicly available.

Are LLM Uncertainty and Correctness Encoded by the Same Features? A Functional Dissociation via Sparse Autoencoders

Large language models can be uncertain yet correct, or confident yet wrong, raising the question of whether their output-level uncertainty and their actual correctness are driven by the same internal mechanisms or by distinct feature populations. We introduce a 2x2 framework that partitions model predictions along correctness and confidence axes, and uses sparse autoencoders to identify features associated with each dimension independently. Applying this to Llama-3.1-8B and Gemma-2-9B, we identify three feature populations that play fundamentally different functional roles. Pure uncertainty features are functionally essential: suppressing them severely degrades accuracy. Pure incorrectness features are functionally inert: despite showing statistically significant activation differences between correct and incorrect predictions, the majority produce near-zero change in accuracy when suppressed. Confounded features that encode both signals are detrimental to output quality, and targeted suppression of them yields a 1.1% accuracy improvement and a 75% entropy reduction, with effects transferring across the ARC-Challenge and RACE benchmarks. The feature categories are also informationally distinct: the activations of just 3 confounded features from a single mid-network layer predict model correctness (AUROC ~0.79), enabling selective abstention that raises accuracy from 62% to 81% at 53% coverage. The results demonstrate that uncertainty and correctness are distinct internal phenomena, with implications for interpretability and targeted inference-time intervention.

Every Response Counts: Quantifying Uncertainty of LLM-based Multi-Agent Systems through Tensor Decomposition

While Large Language Model-based Multi-Agent Systems (MAS) consistently outperform single-agent systems on complex tasks, their intricate interactions introduce critical reliability challenges arising from communication dynamics and role dependencies. Existing Uncertainty Quantification methods, typically designed for single-turn outputs, fail to address the unique complexities of the MAS. Specifically, these methods struggle with three distinct challenges: the cascading uncertainty in multi-step reasoning, the variability of inter-agent communication paths, and the diversity of communication topologies. To bridge this gap, we introduce MATU, a novel framework that quantifies uncertainty through tensor decomposition. MATU moves beyond analyzing final text outputs by representing entire reasoning trajectories as embedding matrices and organizing multiple execution runs into a higher-order tensor. By applying tensor decomposition, we disentangle and quantify distinct sources of uncertainty, offering a comprehensive reliability measure that is generalizable across different agent structures. We provide comprehensive experiments to show that MATU effectively estimates holistic and robust uncertainty across diverse tasks and communication topologies.

LangMARL: Natural Language Multi-Agent Reinforcement Learning

Large language model (LLM) agents struggle to autonomously evolve coordination strategies in dynamic environments, largely because coarse global outcomes obscure the causal signals needed for local policy refinement. We identify this bottleneck as a multi-agent credit assignment problem, which has long been studied in classical multi-agent reinforcement learning (MARL) but remains underaddressed in LLM-based systems. Building on this observation, we propose LangMARL, a framework that brings credit assignment and policy gradient evolution from cooperative MARL into the language space. LangMARL introduces agent-level language credit assignment, pioneers gradient evolution in language space for policy improvement, and summarizes task-relevant causal relations from replayed trajectories to provide dense feedback and improve convergence under sparse rewards. Extensive experiments across diverse cooperative multi-agent tasks demonstrate improved sample efficiency, interpretability, and strong generalization.

SELAUR: Self Evolving LLM Agent via Uncertainty-aware Rewards

Large language models (LLMs) are increasingly deployed as multi-step decision-making agents, where effective reward design is essential for guiding learning. Although recent work explores various forms of reward shaping and step-level credit assignment, a key signal remains largely overlooked: the intrinsic uncertainty of LLMs. Uncertainty reflects model confidence, reveals where exploration is needed, and offers valuable learning cues even in failed trajectories. We introduce SELAUR: Self Evolving LLM Agent via Uncertainty-aware Rewards, a reinforcement learning framework that incorporates uncertainty directly into the reward design. SELAUR integrates entropy-, least-confidence-, and margin-based metrics into a combined token-level uncertainty estimate, providing dense confidence-aligned supervision, and employs a failure-aware reward reshaping mechanism that injects these uncertainty signals into step- and trajectory-level rewards to improve exploration efficiency and learning stability. Experiments on two benchmarks, ALFWorld and WebShop, show that our method consistently improves success rates over strong baselines. Ablation studies further demonstrate how uncertainty signals enhance exploration and robustness.

Conformal Feedback Alignment: Quantifying Answer-Level Reliability for Robust LLM Alignment

Preference-based alignment like Reinforcement Learning from Human Feedback (RLHF) learns from pairwise preferences, yet the labels are often noisy and inconsistent. Existing uncertainty-aware approaches weight preferences, but ignore a more fundamental factor: the reliability of the \emph{answers} being compared. To address the problem, we propose Conformal Feedback Alignment (CFA), a framework that grounds preference weighting in the statistical guarantees of Conformal Prediction (CP). CFA quantifies answer-level reliability by constructing conformal prediction sets with controllable coverage and aggregates these reliabilities into principled weights for both DPO- and PPO-style training. Experiments across different datasets show that CFA improves alignment robustness and data efficiency, highlighting that modeling \emph{answer-side} uncertainty complements preference-level weighting and yields more robust, data-efficient alignment. Codes are provided here.