Investigating More Explainable and Partition-Free Compositionality Estimation for LLMs: A Rule-Generation Perspective

Humans cannot always intuit what scenarios are most challenging to LLMs. Hoping to capture challenging edge cases, developers either design problems to be difficult for humans or curate extensive benchmarks. What if we could instead anticipate which scenarios a model will fail on? In this paper, we use an LLM's representational geometry to predict which concept combinations it will fail on. We attribute this compositional failure to interference between salient features. In tasks that require systematic composition - toy programmatic settings, multihop reasoning, multilingual factual recall - we find that when a pair of concepts is encoded near-orthogonally, the model reliably composes them. When their linear encodings are close, producing interference, the model fails to compose them. Our method reliably anticipates failure modes across different compositional tasks, without evaluating specific inputs. These results lay the groundwork to use representational geometry to identify high-risk examples, construct targeted stress tests, and provide a scalable foundation for active learning in real-world deployment.

Benchmarks are often used as a standard to understand LLM capabilities in different domains. However, aggregate benchmark scores provide limited insight into compositional skill gaps of LLMs and how to improve them. To make these weaknesses visible, we propose Scaffolded Task Design (STaD) framework. STaD generates controlled variations of benchmark tasks based on the concept of scaffolding, which introduces structured, incremental support in a step-by-step manner. Rather than inspecting failures individually, this approach enables systematic and scalable probing of model behavior by identifying the specific reasoning skill compositions they lack. Treating the LLM as a black box, our experiments on six models of varying sizes reveal multiple failure points in three reasoning benchmarks and highlight each model's unique and distinct skill gaps.

A common approach for teaching large language models (LLMs) to reason is to train on chain-of-thought (CoT) traces of in-distribution reasoning problems, but such annotated data is costly to obtain for every problem of interest. We want reasoning models to generalize beyond their training distribution, and ideally to generalize compositionally: combine atomic reasoning skills to solve harder, unseen reasoning tasks. We take a step towards compositional generalization of reasoning skills when addressing a target compositional task that has no labeled CoT data. We find that simply training models on CoT data of atomic tasks leads to limited generalization, but minimally modifying CoT formats of constituent atomic tasks to be composable can lead to improvements. We can train "atomic CoT" models on the atomic tasks with Composable CoT data and combine them with multitask learning or model merging for better zero-shot performance on the target compositional task. Such a combined model can be further bootstrapped on a small amount of compositional data using rejection sampling fine-tuning (RFT). Results on string operations and natural language skill compositions show that training LLMs on Composable CoT outperforms multitask learning and continued fine-tuning baselines within a given training data budget.