Conformal Prediction Sets for Next-Token Prediction in Large Language Models: Balancing Coverage Guarantees with Set Efficiency

Abstract: Deploying LLMs in high-stakes domains requires rigorous uncertainty quantification, yet standard softmax probabilities are often poorly calibrated. We present a systematic study of Adaptive Prediction Sets (APS) applied to next-token prediction in transformer-based models with large vocabularies (greater than 250,000 tokens). Our central contribution is the identification of a coverage-efficiency tradeoff: while naive conformal prediction achieves valid coverage, it produces prediction sets of hundreds of tokens, rendering them uninformative. We propose Vocabulary-Aware Conformal Prediction (VACP), a framework that leverages semantic masking and temperature-adjusted scoring to reduce the effective prediction space while provably maintaining marginal coverage. Experiments on Gemma-2B using SQUAD and WikiText benchmarks demonstrate that VACP achieves 89.7 percent empirical coverage (90 percent target) while reducing the mean prediction set size from 847 tokens to 4.3 tokens -- a 197x improvement in efficiency. We provide a theoretical analysis of vocabulary reduction and release our implementation for reproducibility.