Zhuo-Yang Song

Zhuo-Yang Song, Hua Xing Zhu

Large language models (LLMs) are increasingly deployed as optimization modules in agentic systems, yet the fundamental limits of such LLM-mediated improvement remain poorly understood. Here we propose a theory of LLM information susceptibility, centred on the hypothesis that when computational resources are sufficiently large, the intervention of a fixed LLM does not increase the performance susceptibility of a strategy set with respect to budget. We develop a multi-variable utility-function framework that generalizes this hypothesis to architectures with multiple co-varying budget channels, and discuss the conditions under which co-scaling can exceed the susceptibility bound. We validate the theory empirically across structurally diverse domains and model scales spanning an order of magnitude, and show that nested, co-scaling architectures open response channels unavailable to fixed configurations. These results clarify when LLM intervention helps and when it does not, demonstrating that tools from statistical physics can provide predictive constraints for the design of AI systems. If the susceptibility hypothesis holds generally, the theory suggests that nested architectures may be a necessary structural condition for open-ended agentic self-improvement.

Zhuo-Yang Song, Qing-Hong Cao, Ming-xing Luo et al.

Large language model (LLM)-driven agents are emerging as a powerful new paradigm for solving complex problems. Despite the empirical success of these practices, a theoretical framework to understand and unify their macroscopic dynamics remains lacking. This Letter proposes a method based on the least action principle to estimate the underlying generative directionality of LLMs embedded within agents. By experimentally measuring the transition probabilities between LLM-generated states, we statistically discover a detailed balance in LLM-generated transitions, indicating that LLM generation may not be achieved by generally learning rule sets and strategies, but rather by implicitly learning a class of underlying potential functions that may transcend different LLM architectures and prompt templates. To our knowledge, this is the first discovery of a macroscopic physical law in LLM generative dynamics that does not depend on specific model details. This work is an attempt to establish a macroscopic dynamics theory of complex AI systems, aiming to elevate the study of AI agents from a collection of engineering practices to a science built on effective measurements that are predictable and quantifiable.

Shi Qiu, Shaoyang Guo, Zhuo-Yang Song et al.

Current benchmarks for evaluating the reasoning capabilities of Large Language Models (LLMs) face significant limitations: task oversimplification, data contamination, and flawed evaluation items. These deficiencies necessitate more rigorous assessment methods. To address these limitations, we introduce PHYBench, a benchmark of 500 original physics problems ranging from high school to Physics Olympiad difficulty. PHYBench addresses data contamination through original content and employs a systematic curation pipeline to eliminate flawed items. Evaluations show that PHYBench activates more tokens and provides stronger differentiation between reasoning models compared to other baselines like AIME 2024, OlympiadBench and GPQA. Even the best-performing model, Gemini 2.5 Pro, achieves only 36.9% accuracy compared to human experts' 61.9%. To further enhance evaluation precision, we introduce the Expression Edit Distance (EED) Score for mathematical expression assessment, which improves sample efficiency by 204% over binary scoring. Moreover, PHYBench effectively elicits multi-step and multi-condition reasoning, providing a platform for examining models' reasoning robustness, preferences, and deficiencies. The benchmark results and dataset are publicly available at https://www.phybench.cn/.

Qing-Hong Cao, Zong-Yue Hou, Ying-Ying Li et al.

Efficient quantum state preparation remains a central challenge in first-principles quantum simulations of dynamics in quantum field theories, where the Hilbert space is intrinsically infinite-dimensional. Here, we introduce a large language model (LLM)-assisted framework for quantum-circuit design that systematically scales state-preparation circuits to large lattice volumes. Applied to a 1+1d XY spin chain, the LLM autonomously discovers a compact 4-parameter circuit that captures boundary-induced symmetry breaking with sub-percent energy deviation, enabling successful validation on the \texttt{Zuchongzhi} quantum processor. Guided by this insight, we extend the framework to 2+1d quantum field theories, where scalable variational ansätze have remained elusive. For a scalar field theory, the search yields a symmetry-preserving, 3-parameter shallow-depth ansatz whose optimized parameters converge to size-independent constants for lattices $n \ge 4$, providing, to our knowledge, the first scalable ansatz for this class of 2+1d models. Our results establish a practical route toward AI-assisted, human-guided discovery in quantum simulation.

Zhuo-Yang Song, Zeyu Li, Qing-Hong Cao et al.

The geometric evolution of token representations in large language models (LLMs) presents a fundamental paradox: while human language inherently organizes semantic information in low-dimensional spaces ($\sim 10^1$ dimensions), modern LLMs employ high-dimensional embeddings ($\sim 10^3$ dimensions) processed through Transformer architectures. To resolve this paradox, this work bridges this conceptual gap by developing a geometric framework that tracks token dynamics across Transformers layers. Through layer-wise analysis of intrinsic dimensions across multiple architectures, we reveal an expansion-contraction pattern where tokens diffuse to a "working space" and then progressively project onto lower-dimensional submanifolds. Our finding implies a negative correlation between the working space dimension and parameter-sensitive performance of the LLMs, and indicates that effective models tend to compress tokens into approximately 10-dimensional submanifolds, closely resembling human semantic spaces. This work not only advances LLM interpretability by reframing Transformers layers as projectors that mediate between high-dimensional computation and low-dimensional semantics, but also provides practical tools for model diagnostics that do not rely on task-specific evaluations.

Zhuo-Yang Song, Zeyu Cai, Shutao Zhang et al.

Symbolic regression (SR), the automated discovery of mathematical expressions from data, is a cornerstone of scientific inquiry. However, it is often hindered by the combinatorial explosion of the search space and a tendency to overfit. Popular methods, rooted in genetic programming, explore this space syntactically, often yielding overly complex, uninterpretable models. This paper introduces IdeaSearchFitter, a framework that employs Large Language Models (LLMs) as semantic operators within an evolutionary search. By generating candidate expressions guided by natural-language rationales, our method biases discovery towards models that are not only accurate but also conceptually coherent and interpretable. We demonstrate IdeaSearchFitter's efficacy across diverse challenges: it achieves competitive, noise-robust performance on the Feynman Symbolic Regression Database (FSReD), outperforming several strong baselines; discovers mechanistically aligned models with good accuracy-complexity trade-offs on real-world data; and derives compact, physically-motivated parametrizations for Parton Distribution Functions in a frontier high-energy physics application. IdeaSearchFitter is a specialized module within our broader iterated agent framework, IdeaSearch, which is publicly available at https://www.ideasearch.cn/.

Zhuo-Yang Song

The generate-filter-refine (iterative paradigm) based on large language models (LLMs) has achieved progress in reasoning, programming, and program discovery in AI+Science. However, the effectiveness of search depends on where to search, namely, how to encode the domain prior into an operationally structured hypothesis space. To this end, this paper proposes a compact formal theory that describes and measures LLM-assisted iterative search guided by domain priors. We represent an agent as a fuzzy relation operator on inputs and outputs to capture feasible transitions; the agent is thereby constrained by a fixed safety envelope. To describe multi-step reasoning/search, we weight all reachable paths by a single continuation parameter and sum them to obtain a coverage generating function; this induces a measure of reachability difficulty; and it provides a geometric interpretation of search on the graph induced by the safety envelope. We further provide the simplest testable inferences and validate them via two instantiation. This theory offers a workable language and operational tools to measure agents and their search spaces, proposing a systematic formal description of iterative search constructed by LLMs.