Austria

Chain-of-thought (CoT) significantly enhances the performance of large language models (LLMs) across a wide range of tasks, and prior research shows that CoT can theoretically increase expressiveness. However, there is limited mechanistic understanding of the algorithms that Transformer+CoT can learn. Our key contributions are: (1) We evaluate the state tracking capabilities of Transformer+CoT and its variants, confirming the effectiveness of CoT. (2) Next, we identify the circuit (a subset of model components, responsible for tracking the world state), indicating that late-layer MLP neurons play a key role. We propose two metrics, compression and distinction, and show that the neuron sets for each state achieve nearly 100% accuracy, providing evidence of an implicit finite state automaton (FSA) embedded within the model. (3) Additionally, we explore three challenging settings: skipping intermediate steps, introducing data noises, and testing length generalization. Our results demonstrate that Transformer+CoT learns robust algorithms (FSAs), highlighting its resilience in challenging scenarios. Our code is available at https://github.com/IvanChangPKU/FSA.

ACL 2025

Finite State Automata Inside Transformers with Chain-of-Thought: A Mechanistic Study on State Tracking

expressiveness

learnability

technical paper

### Welcome to The 63rd Annual Meeting of the Association for Computational Linguistics (ACL 2025)

Message from the General Chair: 
*It is my great pleasure and honor to welcome you to the 63rd Annual Meeting of the Association for Computational Linguistics (ACL 2025), held in beautiful Vienna, Austria, from July 27 to August 1, 2025. ACL2025continues our field’s tradition of excellence in scholarship, innovation, and inclusivity, and I am deeply grateful to the many volunteers who have worked tirelessly to bring this event to life.* 
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Welcome to The 63rd Annual Meeting of the Association for Computational Linguistics (ACL 2025)

The safety alignment of large language models (LLMs) remains vulnerable, as their initial behavior can be easily jailbroken by even relatively simple attacks. Since infilling a fixed template between the input instruction and initial model output is a common practice for existing LLMs, we hypothesize that this template is a key factor behind their vulnerabilities: LLMs' safety-related decision-making overly relies on the aggregated information from the template region, which largely influences these models' safety behavior. We refer to this issue as \textit{template-anchored safety alignment}. In this paper, we conduct extensive experiments and verify that template-anchored safety alignment is widespread across various aligned LLMs. Our mechanistic analyses demonstrate how it leads to models' susceptibility when encountering inference-time jailbreak attacks. Furthermore, we show that detaching safety mechanisms from the template region is promising in mitigating vulnerabilities to jailbreak attacks. We encourage future research to develop more robust safety alignment techniques that reduce reliance on the template region.

Why Safeguarded Ships Run Aground? Aligned Large Language Models' Safety Mechanisms Tend to Be Anchored in The Template Region

Attention heads are one of the building blocks of large language models (LLMs). Prior work on investigating their operation mostly focused on analyzing their behavior during inference for specific circuits or tasks. In this work, we seek a comprehensive mapping of the operations they implement in a model. We propose MAPS (Mapping Attention head ParameterS), an efficient framework that infers the functionality of attention heads from their parameters, without any model training or inference. We showcase the utility of MAPS for answering two types of questions: (a) given a predefined operation, mapping how strongly heads across the model implement it, and (b) given an attention head, inferring its salient functionality. Evaluating MAPS on 20 operations across 6 popular LLMs shows its estimations correlate with the head's outputs during inference and are causally linked to the model's predictions. Moreover, its mappings reveal attention heads of certain operations that were overlooked in previous studies, and valuable insights on function universality and architecture biases in LLMs. Next, we present an automatic pipeline and analysis that leverage MAPS to characterize the salient operations of a given head. Our pipeline produces plausible operation descriptions for most heads, as assessed by human judgment, while revealing diverse operations.

Inferring Functionality of Attention Heads from their Parameters

State space models (SSMs), such as Mamba, have emerged as an efficient alternative to transformers for long-context sequence modeling. However, despite their growing adoption, SSMs lack the interpretability tools that have been crucial for understanding and improving attention-based architectures. While recent efforts provide insights into Mamba's internal mechanisms, they struggle to capture precise
token-level interactions at the layer level, leaving gaps in understanding how Mamba selectively processes sequences across layers. In this work, we introduce LaTIM, a novel token-level decomposition method for both Mamba-1 and Mamba-2 that enables fine-grained interpretability. We extensively evaluate our method across diverse tasks, including machine translation, copying, and retrieval-based generation, demonstrating its effectiveness in revealing Mamba's token-to-token interaction patterns.

LaTIM: Measuring Latent Token-to-Token Interactions in Mamba Models

Understanding the expressive power of transformers has recently attracted attention, as it offers insights into their abilities and limitations. Many studies analyze unique hard attention transformers, where attention selects a single position that maximizes the attention scores. When multiple positions achieve the maximum score, either the rightmost or the leftmost of those is chosen. In this paper, we highlight the importance of this seeming triviality. Recently, finite-precision transformers with both leftmost- and rightmost-hard attention were shown to be equivalent to Linear Temporal Logic (LTL). We show that this no longer holds with only leftmost-hard attention---in that case, they correspond to a \emph{strictly weaker} fragment of LTL. Furthermore, we show that models with leftmost-hard attention are equivalent to \emph{soft} attention, suggesting they may better approximate real-world transformers than right-attention models. These findings refine the landscape of transformer expressivity and underscore the role of attention directionality.

Unique Hard Attention: A Tale of Two Sides

Pretraining language models on formal language can improve their acquisition of natural language. Which features of the formal language impart an inductive bias that leads to effective transfer? Drawing on insights from linguistics and complexity theory, we hypothesize that effective transfer occurs when two conditions are met: the formal language should capture the dependency structures present in natural language, and it should remain within the computational limitations of the model architecture. We experiment with pre-pretraining (training on formal language before natural languages) on transformers and find that formal languages capturing hierarchical dependencies indeed enable language models to achieve lower loss on natural language and better linguistic generalization compared to other formal languages. We also find modest support for the hypothesis that the formal language should fall within the computational limitations of the architecture. Strikingly, pre-pretraining reduces loss more efficiently than training on a matched amount of natural language. For a 1B-parameter language model trained on roughly 1.6B tokens of natural language, pre-pretraining achieves the same loss and better linguistic generalization with a 33% smaller token budget. Finally, we also give mechanistic evidence of transfer from formal to
natural language: attention heads acquired during pre-pretraining remain crucial for the model’s performance on syntactic evaluations.

Between Circuits and Chomsky: Pre-pretraining on Formal Languages Imparts Linguistic Biases

Steering methods for language models (LMs) have gained traction as lightweight alternatives to fine-tuning, enabling targeted modifications to model activations. However, prior studies primarily report results on a few models, leaving critical gaps in understanding the robustness of these methods. In this work, we systematically examine three prominent steering methods---DoLa, function vectors, and task vectors. In contrast to the original studies, which evaluated a handful of models, we test up to 36 models belonging to 14 families with sizes ranging from 1.5B to 70B parameters. Our experiments reveal substantial variability in the effectiveness of the steering approaches, with a large number of models showing no improvement and at times degradation in steering performance. Our analysis reveals fundamental flaws in the assumptions underlying these methods, challenging their reliability as scalable steering solutions.

Steering off Course: Reliability Challenges in Steering Language Models

The rapid expansion of Large Language Models (LLMs) and natural language processing datasets has made exhaustive benchmark evaluations computationally prohibitive. Inspired by high-stakes competitions like the International Mathematical Olympiad-where a few well-chosen problems suffice to differentiate top performers—we present SubLIME, which reduces evaluation costs by 80% to 99% while preserving ranking fidelity. It trains a Rank Correlation Prediction (RCP) model that combines limited performance data from only 5-20 anchor LLMs with dataset intrinsic metrics - Difficulty, Quality, and Distributional Dispersion-to predict how closely a candidate subset reflects full-benchmark rankings. Guided by these predictions, SubLIME selects a ``winning'' subset (1-20% of full set data) for evaluating new LLMs, preserving global rankings significant better than other data-efficient methods across ten diverse benchmarks.

SubLIME: Subset Selection via Rank Correlation Prediction for Data-Efficient LLM Evaluation

In generative commonsense reasoning tasks such as CommonGen, generative large language models (LLMs) compose sentences that include all given concepts. However, when focusing on instruction-following capabilities, if a prompt specifies a concept order, LLMs must generate sentences that adhere to the specified order. To address this, we propose Ordered CommonGen, a benchmark designed to evaluate the compositional generalization and instruction-following abilities of LLMs. This benchmark measures ordered coverage to assess whether concepts are generated in the specified order, enabling a simultaneous evaluation of both abilities. We conducted a comprehensive analysis using 36 LLMs and found that, while LLMs generally understand the intent of instructions, biases toward specific concept order patterns often lead to low-diversity outputs or identical results even when the concept order is altered. Moreover, even the most instruction-compliant LLM achieved only about 75% ordered coverage, highlighting the need for improvements in both instruction-following and compositional generalization capabilities.

Revisiting Compositional Generalization Capability of Large Language Models Considering Instruction Following Ability

A core aspect of compositionality, systematicity is a desirable property in ML models as it enables strong generalization to novel contexts. This has led to numerous studies proposing benchmarks to assess systematic generalization, as well as models and training regimes designed to enhance it. Many of these efforts are framed as addressing the challenge posed by Fodor and Pylyshyn. However, while they argue for systematicity of representations, existing benchmarks and models primarily focus on the systematicity of behaviour. We emphasize the crucial nature of this distinction. Furthermore, building on Hadley's (1994) taxonomy of systematic generalization, we analyze the extent to which behavioural systematicity is tested by key benchmarks in the literature across language and vision. Finally, we highlight ways of assessing systematicity of representations in ML models as practiced in the field of mechanistic interpretability.

Behavioural vs. Representational Systematicity in End-to-End Models: An Opinionated Survey

Supervised Fine-Tuning (SFT) and Preference Optimization (PO) are key processes for aligning Language Models (LMs) with human preferences post pre-training. While SFT excels in efficiency and PO in effectiveness, they are often combined sequentially without integrating their optimization objectives. This approach ignores the opportunities to bridge their paradigm gap and take the strengths from both. In this paper, we interpret SFT and PO with two sub-processes — *Preference Estimation* and *Transition Optimization* — defined at token level within the Markov Decision Process (MDP). This modeling shows that SFT is only a special case of PO with inferior estimation and optimization. PO estimates the model's preference by its entire generation, while SFT only scores model's subsequent predicted tokens based on prior tokens from ground truth answer. These priors deviates from model's distribution, hindering the preference estimation and transition optimization. Building on this view, we introduce **Intuitive Fine-Tuning (IFT)** to integrate SFT and PO into a single process. Through a temporal residual connection, IFT brings better estimation and optimization by capturing LMs' intuitive sense of its entire answers. But it solely relies on a single policy and the same volume of non-preference-labeled data as SFT. Our experiments show that IFT performs comparably or even superiorly to SFT and some typical PO methods across several tasks, particularly those requires generation, reasoning, and fact-following abilities. An explainable Frozen Lake game further validates the effectiveness of IFT for getting competitive policy.

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Why Safeguarded Ships Run Aground? Aligned Large Language Models' Safety Mechanisms Tend to Be Anchored in The Template Region

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