Authors: Wendy Zheng, Yinhan He, Liang Wu, Jundong Li
Organizations: University of Virginia · Nokia
Abstract
Large Language Models (LLMs) have demonstrated remarkable performance across diverse tasks, from text summarization to question answering. Despite these capabilities, their black-box nature obscures internal decision-making processes. Mechanistic interpretability (MI) aims to address this by reverse-engineering neural networks into human-understandable algorithms. Current MI approaches for LLMs typically follow a two-stage paradigm: first identifying important components (circuit discovery), where components are typically individual nodes such as an attention head or feedforward neuron, and second determining the role they play in a certain task (functional interpretation). However, this sequential approach overlooks a fundamental insight: a component's importance and its functional role are inherently codependent. Unifying these stages presents two key challenges: (1) functional roles are often tied to specific nodes or components, limiting generalization, and (2) their identification relies on subjective interpretation rather than quantifiable metrics. To address these challenges, we propose S^3martCirc (Self-supervised Smart Circuit Discovery), a unified framework that simultaneously discovers circuits and interprets functionality. S^3martCirc abstracts node behavior into two general computational roles that generalize across tasks and defines a quantitative metric for assigning them, enabling importance and functional role to be discovered jointly rather than in sequence. Extensive experiments show that our framework outperforms existing methods in circuit discovery.
A prominent research direction in mechanistic interpretability is learning sparse circuits over LLM components to reveal how they jointly produce model behavior. However, raw neurons are polysemantic, making learned circuits hard to interpret. Sparse autoencoder (SAE) features alleviate this, but their high dimensionality makes existing intervention-based circuit learning methods computationally prohibitive. We propose CircuitLasso, a scalable circuit-learning approach based on sparse linear regression. CircuitLasso recovers circuits whose structural accuracy matches that of state-of-the-art intervention-based methods on the benchmark data, at a fraction of the computational cost. For interpretability, CircuitLasso efficiently uncovers relationships among SAE features, showing how human-interpretable semantic features propagate through the model and influence its predictions. Finally, we validate the utility of our learned circuits by leveraging their insights to achieve comparable performance at substantially lower cost on a domain-generalization task.
Mechanistic interpretability has made substantial progress in automatically localizing circuits, but explaining what localized components do remains labor-intensive and difficult to standardize. In this work, we study whether language model (LM) agents can assist with this explanation problem once a circuit has already been identified. We introduce AgenticInterpBench, a benchmark for circuit explanation built from 84 semi-synthetic transformer circuits with 163 component-level annotations. We propose HyVE (Hypothesize, Validate, Explain), an agentic explainer that analyzes each component through an iterative loop of observation, hypothesis generation, and causal validation, eventually producing a component-level explanation and a circuit-level task description. Across four LM backbones, HyVE recovers useful component- and task-level explanations, but no backbone is uniformly best. Our analysis shows that strong backbones usually form observation-grounded hypotheses, while failures more often arise later in the validation loop, through incomplete validation plans, code execution errors, or unresolved hypotheses. A case study on an arithmetic circuit in Llama-3-8B shows that the same formulation can extend beyond semi-synthetic benchmarks to naturally trained models. Overall, LM agents are promising circuit explainers, but reliable validation remains the key obstacle.
Circuit discovery aims to explain how language models (LMs) implement a specific task by localizing and interpreting a circuit, a computational subgraph responsible for the LM's behavior. Existing circuit discovery methods are hypothesis-driven; they first informally define a task with a dataset, and then apply a circuit discovery algorithm over that dataset to obtain a single circuit. This imposes two strong assumptions: that the LM implements the task with a single circuit, and that the dataset adequately represents the task as humans understand it. We systematically test these assumptions across four previously studied tasks and find that even minor dataset variations that preserve task semantics can produce circuits with low edge overlap and cross-dataset faithfulness. More strikingly, when applied to a mixed dataset with two distinct tasks whose separately discovered circuits have near-zero cross-faithfulness, existing methods still return a single circuit with high faithfulness across both tasks. This indicates that current methods discover dataset-specific circuits, rather than general task circuits. We propose Data-driven Circuit Discovery (DCD), a new discovery framework that drops both assumptions: instead of returning a single circuit for a dataset, DCD first clusters examples in the dataset by how similarly the model processes them and discovers a separate circuit for each group. This allows distinct mechanisms to appear separately rather than merged into a single circuit; each circuit explains its group, not the full task. Experiments show that DCD discovers multiple circuits per dataset, each more faithful to its group than a single circuit discovered by existing methods. Broadly, DCD lets the data reveal mechanistic structure within LMs, rather than relying on human-defined task boundaries that may not align with how models organize their computation.