Best-of-N Sampling

Decoding sits between a language model and everything we do with it, yet it is still treated as a heuristic knob-tuning exercise. We argue decoding should be understood as a principled optimisation layer: at each token, we solve a regularised problem over the probability simplex that trades off model score against structural preferences and constraints. This single template recovers greedy decoding, Softmax sampling, Top-K, Top-P, and Sparsemax-style sparsity as special cases, and explains their common structure through optimality conditions. More importantly, the framework makes it easy to invent new decoders without folklore. We demonstrate this by designing Best-of-K (BoK), a KL-anchored coverage objective aimed at multi-sample pipelines (self-consistency, reranking, verifier selection). BoK targets the probability of covering good alternatives within a fixed K-sample budget and improves empirical performance. We show that such samples can improve accuracy by, for example, +18.6% for Qwen2.5-Math-7B on MATH500 at high sampling temperatures.

Document-level Information Extraction (DocIE) aims to produce an output template with the entities, relations, and events of interest occurring in the given document. Standard practices include prompting decoder-only LLMs using greedy decoding to avoid output variability. Rather than treating this variability as a limitation, we show that sampling can produce substantially better solutions than greedy decoding, especially when using reasoning models. We thus propose ThinkTwice, a sampling and selection framework in which the LLM generates multiple candidate templates for a given document, and a selection module chooses the most suitable one. We introduce both an unsupervised method that exploits agreement across generated outputs, and a supervised selection method using reward models trained on labeled DocIE data. To address the scarcity of golden reasoning trajectories for DocIE, we propose a rejection-sampling-based method to generate silver training data that pairs output templates with reasoning traces. Our experiments show the validity of unsupervised and supervised ThinkTwice, consistently outperforming greedy baselines and the supervised state-of-the-art.

Best-of-n sampling improves the accuracy of large language models (LLMs) and large reasoning models (LRMs) by generating multiple candidate solutions and selecting the one with the highest reward. The key challenge for reasoning tasks is designing a scoring function that can identify correct reasoning chains without access to ground-truth answers. We propose Probabilistic Confidence Selection And Ranking (PiCSAR): a simple, training-free method that scores each candidate generation using the joint log-likelihood of the reasoning and final answer. The joint log-likelihood of the reasoning and final answer naturally decomposes into reasoning confidence and answer confidence. PiCSAR achieves substantial gains across diverse benchmarks (+10.18 on MATH500, +9.81 on AIME2025), outperforming baselines with at least 2x fewer samples in 16 out of 20 comparisons. Our analysis reveals that correct reasoning chains exhibit significantly higher reasoning and answer confidence, justifying the effectiveness of PiCSAR.