Singleton-Optimized Conformal Prediction

Tao Wang, Yan Sun, Edgar Dobriban

International Conference on Learning Representations 2026 (ICLR 2026) Conference

Conformal prediction can be used to construct prediction sets that cover the true outcome with a desired probability, but can sometimes lead to large prediction sets that are costly in practice. The most useful outcome is a singleton prediction---an unambiguous decision---yet existing efficiency-oriented methods primarily optimize average set size. Motivated by this, we propose a new non-conformity score that is motivated by minimizing the probability of producing non-singleton sets while maintaining coverage. Starting from a non-convex constrained optimization problem as a motivation, we provide a convex-geometric reformulation and associated algorithm for computing the non-conformity score and associated split conformal prediction sets in $O(K)$ time for $K$-class problems. Using this score in split conformal prediction, we introduce Singleton-Optimized Conformal Prediction (SOCOP). We evaluate our method in experiments on image classification and LLM multiple-choice answering, comparing with standard non-conformity scores such as the (negative) label probability estimates and their cumulative distribution function; both of which are motivated by aiming to optimize average length. The results show that SOCOP increases singleton frequency (sometimes by over 20\%) compared to the above scores, with minimal impact on average set size.