Yanbo Zhang

Yanbo Zhang, Sara Imari Walker

The high-dimesionality, non-linearity and emergent properties of complex systems pose a challenge to identifying general laws in the same manner that has been so successful in simpler physical systems. In Anderson's seminal work on why "more is different" he pointed to how emergent, macroscale patterns break symmetries of the underlying microscale laws. Yet, less recognized is that these large-scale, emergent patterns must also retain some symmetries of the microscale rules. Here we introduce a new, relational macrostate theory (RMT) that defines macrostates in terms of symmetries between two mutually predictive observations, and develop a machine learning architecture, MacroNet, that identifies macrostates. Using this framework, we show how macrostates can be identifed across systems ranging in complexity from the simplicity of the simple harmonic oscillator to the much more complex spatial patterning characteristic of Turing instabilities. Furthermore, we show how our framework can be used for the inverse design of microstates consistent with a given macroscopic property -- in Turing patterns this allows us to design underlying rule with a given specification of spatial patterning, and to identify which rule parameters most control these patterns. By demonstrating a general theory for how macroscopic properties emerge from conservation of symmetries in the mapping between observations, we provide a machine learning framework that allows a unified approach to identifying macrostates in systems from the simple to complex, and allows the design of new examples consistent with a given macroscopic property.

Yanbo Zhang, Sumeer A. Khan, Adnan Mahmud et al.

With recent Nobel Prizes recognising AI contributions to science, Large Language Models (LLMs) are transforming scientific research by enhancing productivity and reshaping the scientific method. LLMs are now involved in experimental design, data analysis, and workflows, particularly in chemistry and biology. However, challenges such as hallucinations and reliability persist. In this contribution, we review how Large Language Models (LLMs) are redefining the scientific method and explore their potential applications across different stages of the scientific cycle, from hypothesis testing to discovery. We conclude that, for LLMs to serve as relevant and effective creative engines and productivity enhancers, their deep integration into all steps of the scientific process should be pursued in collaboration and alignment with human scientific goals, with clear evaluation metrics. The transition to AI-driven science raises ethical questions about creativity, oversight, and responsibility. With careful guidance, LLMs could evolve into creative engines, driving transformative breakthroughs across scientific disciplines responsibly and effectively. However, the scientific community must also decide how much it leaves to LLMs to drive science, even when associations with 'reasoning', mostly currently undeserved, are made in exchange for the potential to explore hypothesis and solution regions that might otherwise remain unexplored by human exploration alone.

Alice Rueda, Mohammed S. Hassan, Argyrios Perivolaris et al. · utoronto

Large language models (LLMs) have demonstrated remarkable capabilities in natural language understanding, reasoning, and problem-solving across various domains. However, their ability to perform complex, multi-step reasoning task-essential for applications in science, medicine, and law-remains an area of active investigation. This paper examines the reasoning capabilities of contemporary LLMs, analyzing their strengths, limitations, and potential for improvement. The study uses prompt engineering techniques on the Graduate-Level GoogleProof Q&A (GPQA) dataset to assess the scientific reasoning of GPT-4o. Five popular prompt engineering techniques and two tailored promptings were tested: baseline direct answer (zero-shot), chain-of-thought (CoT), zero-shot CoT, self-ask, self-consistency, decomposition, and multipath promptings. Our findings indicate that while LLMs exhibit emergent reasoning abilities, they often rely on pattern recognition rather than true logical inference, leading to inconsistencies in complex problem-solving. The results indicated that self-consistency outperformed the other prompt engineering technique with an accuracy of 52.99%, followed by direct answer (52.23%). Zero-shot CoT (50%) outperformed multipath (48.44%), decomposition (47.77%), self-ask (46.88%), and CoT (43.75%). Self-consistency performed the second worst in explaining the answers. Simple techniques such as direct answer, CoT, and zero-shot CoT have the best scientific reasoning. We propose a research agenda aimed at bridging these gaps by integrating structured reasoning frameworks, hybrid AI approaches, and human-in-the-loop methodologies. By critically evaluating the reasoning mechanisms of LLMs, this paper contributes to the ongoing discourse on the future of artificial general intelligence and the development of more robust, trustworthy AI systems.

Yanbo Zhang, Michael Levin

Scientific data, from cellular snapshots in biology to celestial distributions in cosmology, often consists of static patterns from underlying dynamical systems. These snapshots, while lacking temporal ordering, implicitly encode the processes that preserve them. This work investigates how strongly such a distribution constrains its underlying dynamics and how to recover them. We introduce the Equilibrium flow method, a framework that learns continuous dynamics that preserve a given pattern distribution. Our method successfully identifies plausible dynamics for 2-D systems and recovers the signature chaotic behavior of the Lorenz attractor. For high-dimensional Turing patterns from the Gray-Scott model, we develop an efficient, training-free variant that achieves high fidelity to the ground truth, validated both quantitatively and qualitatively. Our analysis reveals the solution space is constrained not only by the data but also by the learning model's inductive biases. This capability extends beyond recovering known systems, enabling a new paradigm of inverse design for Artificial Life. By specifying a target pattern distribution, we can discover the local interaction rules that preserve it, leading to the spontaneous emergence of complex behaviors, such as life-like flocking, attraction, and repulsion patterns, from simple, user-defined snapshots.

Weiwen Wu, Yanbo Zhang, Qian Wang et al.

Spectral computed tomography (CT) has a great superiority in lesion detection, tissue characterization and material decomposition. To further extend its potential clinical applications, in this work, we propose an improved tensor dictionary learning method for low-dose spectral CT reconstruction with a constraint of image gradient L0-norm, which is named as L0TDL. The L0TDL method inherits the advantages of tensor dictionary learning (TDL) by employing the similarity of spectral CT images. On the other hand, by introducing the L0-norm constraint in gradient image domain, the proposed method emphasizes the spatial sparsity to overcome the weakness of TDL on preserving edge information. The alternative direction minimization method (ADMM) is employed to solve the proposed method. Both numerical simulations and real mouse studies are perform to evaluate the proposed method. The results show that the proposed L0TDL method outperforms other competing methods, such as total variation (TV) minimization, TV with low rank (TV+LR), and TDL methods.

Qingsong Yang, Pingkun Yan, Yanbo Zhang et al.

In this paper, we introduce a new CT image denoising method based on the generative adversarial network (GAN) with Wasserstein distance and perceptual similarity. The Wasserstein distance is a key concept of the optimal transform theory, and promises to improve the performance of the GAN. The perceptual loss compares the perceptual features of a denoised output against those of the ground truth in an established feature space, while the GAN helps migrate the data noise distribution from strong to weak. Therefore, our proposed method transfers our knowledge of visual perception to the image denoising task, is capable of not only reducing the image noise level but also keeping the critical information at the same time. Promising results have been obtained in our experiments with clinical CT images.