LLM Self-Explanations Fail Semantic Invariance

LLM self-explanations are often presented as a promising tool for AI oversight, yet their faithfulness to the model's true reasoning process is poorly understood. Existing faithfulness metrics have critical limitations, typically relying on identifying unfaithfulness via adversarial prompting or detecting reasoning errors. These methods overlook the predictive value of explanations. We introduce Normalized Simulatability Gain (NSG), a general and scalable metric based on the idea that a faithful explanation should allow an observer to learn a model's decision-making criteria, and thus better predict its behavior on related inputs. We evaluate 18 frontier proprietary and open-weight models, e.g., Gemini 3, GPT-5.2, and Claude 4.5, on 7,000 counterfactuals from popular datasets covering health, business, and ethics. We find self-explanations substantially improve prediction of model behavior (11-37% NSG). Self-explanations also provide more predictive information than explanations generated by external models, even when those models are stronger. This implies an advantage from self-knowledge that external explanation methods cannot replicate. Our approach also reveals that, across models, 5-15% of self-explanations are highly misleading. Despite their imperfections, we show a positive case for self-explanations: they encode information that helps predict model behavior.

Large language models can easily generate explanations for their own outputs, but such self-explanations are not necessarily faithful to the model's behavior. We study this issue through counterfactual self-explanations, where a model minimally edits an input so that its own prediction changes. Across sentiment analysis and natural language inference, we evaluate ten instruction-tuned models from the LLaMA-3 and Qwen-2.5 families, measuring faithfulness, minimality, and alignment with human-annotated rationales. Our results show that model scale is the strongest determinant of explanation quality: larger models are substantially more likely to generate counterfactuals that flip their own predictions and target decision-relevant evidence. In contrast, the rationale-guided condition produces edit-minimal counterfactuals that are also more human-aligned. However, it does not consistently improve faithfulness. Overall, counterfactual self-explanations can provide useful behavioral evidence about model decisions, but their reliability depends strongly on model capacity and should be empirically validated rather than assumed.

Large Language Models (LLMs) have been widely adopted in text classification tasks, where they not only output class predictions but also generate explanations that highlight the tokens deemed most relevant for reaching the predicted label. Yet it remains unclear whether these highlighted elements are behaviorally consistent with the model's own predictions under targeted interventions, which we refer to as functional auto-consistency. While much of the literature evaluates the textual plausibility of such explanations, few studies assess their functional consistency with the model's actual behavior. In this work, we propose an experimental framework based on the principle of auto-consistency: if a model identifies certain tokens as decisive, then isolating, removing, or semantically inverting them should produce systematic and interpretable changes in its predictions. We operationalize this evaluation through sufficiency, comprehensiveness, and counterfactuality metrics, and conduct experiments on IMDB and Steam reviews across both closed-source (GPT-4o-mini) and open-source LLMs (Gemma3, Granite8B, DeepSeek). Results show that GPT-4o-mini follows the expected progression across all metrics, Gemma3 and Granite8B maintain coherence under sufficiency but lose consistency under more demanding interventions, while DeepSeek variants display structural deviations, either failing to preserve sufficiency or overreacting under comprehensiveness and counterfactuality. These findings show that explanation reliability varies across LLM families and scales, with smaller models displaying contradictions and larger ones exhibiting over-sensitivity. By combining sufficiency, comprehensiveness, and counterfactuality, our approach provides a systematic methodology for assessing the functional consistency of LLM self-explanations.