Specification-Guided Generation for Large Language Models

Large Language Models (LLMs) struggle with reliably generating highly structured outputs, such as program code, mathematical formulas, or well-formed markup. Constrained decoding approaches mitigate this problem by greedily restricting what tokens an LLM can output at each step to guarantee that the output matches a given constraint. Specifically, in grammar-constrained decoding (GCD), the LLM's output must follow a given grammar. In this paper, we demonstrate that GCD techniques (and in general constrained decoding techniques) can distort the LLM's distribution, leading to outputs that are grammatical but appear with likelihoods that are not proportional to the ones given by the LLM, and so ultimately are low-quality. We call the problem of aligning sampling with a grammar constraint, grammar-aligned decoding (GAD), and propose adaptive sampling with approximate expected futures (ASAp), a decoding algorithm that guarantees the output to be grammatical while provably producing outputs that match the conditional probability of the LLM's distribution conditioned on the given grammar constraint. Our algorithm uses prior sample outputs to soundly overapproximate the future grammaticality of different output prefixes. Our evaluation on code generation and structured NLP tasks shows how ASAp often produces outputs with higher likelihood (according to the LLM's distribution) than existing GCD techniques, while still enforcing the desired grammatical constraints.

Large language models (LLMs) are increasingly used to generate executable outputs, JSON objects, and API calls, where a single syntax error can make the output unusable. Constrained decoding enforces validity token-by-token via masking and renormalization, but it can distort generation when the model assigns low probability mass to valid continuations, pushing decoding toward locally valid yet semantically incorrect trajectories. We propose Draft-Conditioned Constrained Decoding (DCCD), a simple two-step, training-free inference procedure that decouples semantic planning from structural enforcement: an unconstrained draft is generated first, and constrained decoding is then applied, conditioned on this draft, to guarantee validity. We analyze DCCD through a KL-projection view, showing that draft conditioning increases feasible mass and reduces the cumulative "projection tax" induced by hard constraints, with an optional best-of-$K$ draft selection. Across structured reasoning benchmarks, DCCD improves strict structured accuracy by up to +24 percentage points over standard constrained decoding (e.g., 15.2% to 39.0% on GSM8K with a 1B model), and enables smaller model pairs to match or exceed much larger constrained baselines, yielding substantial gains in parameter efficiency.

Constrained decoding guarantees that Large Language Models (LLMs) produce outputs conforming to predefined formats, but is often assumed to inherently degrade reasoning. We examine this assumption through a taxonomy of three constraint types: format constraints, which enforce output structure; validity constraints, which mask invalid answer; and reasoning constraints, which restrict reasoning trajectories. We theoretically show that appropriate constraints can preserve or improve performance by eliminating invalid paths. Across four model families and eleven open-source models, causal ablations on diverse benchmarks using state-of-the-art constrained decoding strategies reveal that apparent performance degradation largely stems from non-equivalent prompting and output formats rather than from decoder-level masking. Meanwhile, validity constraints improve reliability and extractability by eliminating invalid answers, while reasoning constraints can improve reasoning and, consequently, accuracy when they enforce beneficial trajectories. These findings show that the impact of constrained decoding depends on the type of constraint and the output space it removes. Our code is available.