Task-Aware Calibration: Provably Optimal Decoding in LLMs

In open-ended generation, LLMs frequently fall into the "likelihood trap", characterized by repetitive degeneration and vocabulary dullness, resulting in a discrepancy between machine-generated and human-written text. While post-hoc tail truncation (e.g., Top-p, Min-p) avoids sampling from the unreliable tail, it can misalign generation with human lexical preferences by over-sampling from the uncalibrated head; fixed scalar repetition penalties, in turn, ignore how the scale of the logit distribution varies across inference steps, which can disrupt semantic coherence. To address both shortcomings, we propose Variance-Calibrated Modulation (VCM), a training-free pre-decoding intervention. VCM directly reshapes the probability distribution prior to truncation via two dynamic mechanisms: (1) Contextual Searchlight via PMI, which naturally suppresses global stopwords and elevates context-evoked tokens, and (2) Adaptive Self-Debiasing, which utilizes real-time logit standard deviation to provide scale-invariant penalization. In experiments across open-ended generation, factual QA, and mathematical reasoning, we show that VCM consistently mitigates the likelihood trap. With negligible computational overhead, VCM integrates with existing decoding strategies, improving diversity and coherence and, particularly at higher decoding temperatures, reasoning accuracy. Our code is publicly available on GitHub: https://github.com/AetherDing/VCM

Preference alignment often makes large language models (LLMs) overconfident and poorly calibrated. Traditional post-hoc temperature scaling is inherently domain-dependent: a temperature fitted on one domain does not generalize across domains. This motivates us to modify model parameters during training to improve calibration. We propose maximizing the entropy of predictive distributions as the calibration objective, which directly targets overconfidence by discouraging overly concentrated predictions. Inspired by temperature scaling, we realize this through a bilevel optimization formulation, where the lower level trains the model under a parametric loss and the upper level selects loss hyperparameters to maximize entropy. To make the framework practical at LLM scale, we adopt an efficient first-order approximation that avoids explicit second-order computation. Across both multiple-choice and open-ended generative question answering, experiments demonstrate that our method yields well-calibrated LLMs with particular advantages in out-of-domain generalization.

Large Language Models remain plagued by hallucinations. Recent work has sought to tame their prevalence using statistical techniques based on conformal prediction, with both theoretical and empirical success. However, these methods operate in a post-hoc fashion, treating the sampling procedure itself as atomic and then surgically altering samples to remove hallucinated claims. This disconnect between filtering and generation can result in samples that are incoherent, inconsistent, or simply unlikely under the model itself. Moreover, post-hoc surgery is unable to shift probability mass towards more useful and helpful responses. To address these issues, we propose to instead sample from approximations to an LLM posterior, where the conditioning event corresponds to a calibrated, high-scoring region. We develop a calibration procedure tailored to the setting of conditional sequential generation that effectively identifies this region and achieves target risk control. Empirically, we apply our method to case studies focused on open-ended biography generation and mathematical problem solving; compared to prior work, we obtain the same statistical guarantees, with higher downstream utility.