Behavioral Science of AI

Understanding what models do, where they fail, and why

A long tradition in cognitive science and psychology seeks to understand the human mind by studying behavior — using systematic observations, controlled experiments, and characteristic failures to infer the “software” running underneath. This approach has yielded deep insights into perception, memory, reasoning, and decision-making, even without direct access to the underlying neural machinery. Today’s large language models present a parallel opportunity: they exhibit rich, complex, and sometimes puzzling behavior, and characterizing this behavior systematically — what they reliably do, where they fail, and how they compare to biological intelligence — is essential for both understanding what they are and deploying them safely.

My work takes a cognitive-science-grounded, failure-driven approach: studying specific cognitive phenomena and failures in modern LLMs A-Not-B, questioning foundational assumptions in behavioral evaluation Personality Illusion, building systematic frameworks for understanding and mitigating reasoning failures Reasoning Failures, and extending behavioral analysis from isolated prompts to interactive and agentic settings Interactive Evaluation Where Agents Fail.

Papers

	The Personality Illusion: Revealing Dissociation Between Self-Reports & Behavior in LLMs Pengrui Han, Rafal D. Kocielnik, Peiyang Song, Ramit Debnath, Dean Mobbs, Anima Anandkumar, and R. Michael Alvarez (* Equal Contribution) International Conference on Machine Learning (ICML), 2026 NeurIPS LAW Workshop: Bridging Language, Agent, and World Models, 2025, Best Paper Honorable Mention view / arXiv / project / code / media What LLMs say about themselves does not predict what they do: coherent self-reports come apart from behavioral dispositions. This cautions against taking fluent self-description as evidence of a coherent underlying self-model, and calls for deeper behavioral and mechanistic evaluation in AI alignment and interpretability.
	Large Language Model Reasoning Failures Peiyang Song, Pengrui Han*, and Noah Goodman ( Equal Contribution) Transactions on Machine Learning Research (TMLR), 2026, Survey Certificate view / arXiv / code / proceeding / media We present the first comprehensive survey dedicated to reasoning failures in LLMs. By unifying fragmented research efforts, our survey provides a structured perspective on systemic weaknesses in LLM reasoning, offering valuable insights and guiding future research towards building stronger, more reliable, and robust reasoning capabilities.
	Rethinking Psychometric Evaluation of LLMs: When and Why Self-Reports Predict Behavior Rafal D. Kocielnik, Pengrui Han, Peiyang Song, Myrl G. Marmarelis, Ramit Debnath, Dean Mobbs, Anima Anandkumar, and R. Michael Alvarez Conference on Neural Information Processing Systems (NeurIPS), 2026 ICML CTB Workshop, 2026, Best Paper Award view / arXiv / project / code Anticipating LLM behavioral tendencies from low-cost psychometric probes is critical for safe deployment, but only if self-reports reliably predict behavior. We compare broad Big 5 traits with the Theory of Planned Behavior, which targets intentions toward specific behaviors and better predicts when self-reports translate into action.
	In-Context Learning May Not Elicit Trustworthy Reasoning: A-Not-B Errors in Pretrained Language Models Pengrui Han, Peiyang Song, Haofei Yu, and Jiaxuan You (* Equal Contribution) Findings of Empirical Methods in Natural Language Processing (EMNLP), 2024 view / arXiv / code / proceeding Motivated by the crucial cognitive phenomenon of A-not-B errors, we present the first systematic evaluation on the surprisingly vulnerable inhibitory control abilities of LLMs. We reveal that this weakness undermines LLMs' trustworthy reasoning capabilities across diverse domains, and introduce various mitigations.
	Where LLM Agents Fail and How They Can Learn from Failures Kunlun Zhu, Zijia Liu, Bingxuan Li, Muxin Tian, Yingxuan Yang, Jiaxun Zhang, Pengrui Han, Qipeng Xie, Fuyang Cui, Weijia Zhang, Xiaoteng Ma, Xiaodong Yu, Gowtham Ramesh, Jialian Wu, Zicheng Liu, Pan Lu, James Zou, and Jiaxuan You Preprint, 2025 arXiv LLM agents amplify cascading failures, where a single root-cause error propagates through subsequent decisions. We introduce a modular taxonomy of agent failure modes, build the first dataset of annotated failure trajectories, and propose AgentDebug — a debugging framework that isolates root-cause failures and enables agents to iteratively recover.
	Interactive Evaluation Requires a Design Science Keyang Xuan, Peiyang Song, Pan Lu, Pengrui Han, Wenkai Li, Zhenyu Zhang, Zexue He, Wenyue Hua, Manling Li, Jiaxuan You, Adrian Weller, Yizhong Wang^†, and Jiaxin Pei^† (* Equal Contribution, ^† Equal Advising) Preprint, 2026 arXiv / code AI evaluation is increasingly moving beyond static responses toward systems that act through tools, environments, users, and other agents. But the field risks adding interaction faster than it develops the scientific foundations for evaluating interaction. We argue that interactive evaluation needs a design science, not just more agent benchmarks — defining interactive evaluation, proposing a 2-axis taxonomy, and outlining principles for designs that are interpretable, comparable, and scientifically useful.
	MatrAIx: Simulating the World with 8.3 Billion Persona Agents MatrAIx Team (Contributor) Preprint, 2026 A world-scale social simulation built on 8.3 billion persona agents — roughly one for every person on Earth — enabling population-level studies of social behavior, opinion dynamics, and collective phenomena with LLM-based agents.

Large Language Model Reasoning Failures

Peiyang Song*, Pengrui Han*, and Noah Goodman (* Equal Contribution)

Transactions on Machine Learning Research (TMLR), 2026 · Survey Certificate

arXiv Code Proceeding Media: Live Science Media: Popular Mechanics

Abstract. Large Language Models (LLMs) have exhibited remarkable reasoning capabilities, achieving impressive results across a wide range of tasks. Despite these advances, significant reasoning failures persist, occurring even in seemingly simple scenarios. To systematically understand and address these shortcomings, we present the first comprehensive survey dedicated to reasoning failures in LLMs. We introduce a novel categorization framework that distinguishes reasoning into embodied and non-embodied types, with the latter further subdivided into informal (intuitive) and formal (logical) reasoning. In parallel, we classify reasoning failures along a complementary axis into three types: fundamental failures intrinsic to LLM architectures that broadly affect downstream tasks; application-specific limitations that manifest in particular domains; and robustness issues characterized by inconsistent performance across minor variations. For each category, we synthesize existing studies, analyze common failure patterns and underlying causes, and suggest mitigation strategies. By unifying fragmented research efforts, our survey provides a structured perspective on systemic weaknesses in LLM reasoning, offering valuable insights and guiding future research towards building stronger, more reliable, and robust reasoning capabilities.

In-Context Learning May Not Elicit Trustworthy Reasoning: A-Not-B Errors in Pretrained Language Models

Pengrui Han*, Peiyang Song*, Haofei Yu, and Jiaxuan You (* Equal Contribution)

Findings of EMNLP, 2024

arXiv Code Proceeding

Abstract. Recent advancements in artificial intelligence have led to the creation of highly capable large language models (LLMs) that can perform tasks in a human-like manner. However, LLMs exhibit only infant-level cognitive abilities in certain areas. One such area is the A-Not-B error, a phenomenon seen in infants where they repeat a previously rewarded behavior despite well-observed changed conditions. This highlights their lack of inhibitory control — the ability to stop a habitual or impulsive response. In our work, we design a text-based multi-choice QA scenario similar to the A-Not-B experimental settings to systematically test the inhibitory control abilities of LLMs. We found that state-of-the-art LLMs (like Llama3-8b) perform consistently well with in-context learning (ICL) but make errors and show a significant drop of as many as 83.3% in reasoning tasks when the context changes trivially. This suggests that LLMs only have inhibitory control abilities on par with human infants in this regard, often failing to suppress the previously established response pattern during ICL.