arXiv subjects

Wendi Yu

Publications and source records attributed to Wendi Yu.

7 recordsLinked to original sources

arXiv2026

When Do Multi-Agent Systems Help? An Information Bottleneck Perspective

LLM powered multi-agent systems (MAS) have emerged as a promising paradigm for complex tasks. However, their advantages over single-agent systems (SAS) remain unclear, with performance varying inconsistently across settings. Here, we provide an information bottleneck perspective on elucidating the differences between MAS and SAS. Specifically, our key observation is that a SAS accumulates its full reasoning trace in one shared context, while a MAS uses isolated local contexts connected by bounded relay messages. We show that, under infinite relay bandwidth, any SAS can be simulated by a MAS that transmits the full upstream context. Thus, the nontrivial advantage of MAS arises under bounded relays, where compression introduces a fundamental trade-off: reducing redundant context can improve efficiency, but may also incur loss of task-relevant information. We formalize this trade-off as an information bottleneck controlled by an effective parameter $\beta$, which captures how the balance shifts with model capability, and shows that MAS gains arise when context reduction outweighs relay information loss. We conduct 18 controlled experiments across five benchmarks and three model scales to validate our theoretical studies. We observe that MAS consistently helps when relays are near-sufficient, especially for weaker models. In contrast, MAS gains shrink or reverse when relays incur information loss, especially for stronger models that can already extract useful information from redundant context and thus gain little from compression. Our study shows that multi-agent design is fundamentally an information-bottleneck optimization problem. This perspective explains when bounded inter-agent communication helps or hurts.

cs.LG↗

arXiv2026

Spin-Weighted Spherical Harmonics Enable Complete and Scalable $\mathrm{E}(3)$-Equivariant Networks

$\mathrm{E}(3)$-equivariant networks are promising for 3D atomistic system modeling, yet their scalability is limited by the $O(L^6)$ complexity of the Clebsch-Gordan Tensor Product (CGTP). The recently proposed Gaunt Tensor Product (GTP) reduces the complexity but is unable to capture the antisymmetric paths, resulting in incomplete expressivity. In this work, we present SpinGTP, an approach to overcome the GTP incompleteness by generalizing from scalar functions to Spin-Weighted Spherical Harmonics (SWSH). By relying on the algebraic properties of SWSH, SpinGTP recovers the missing antisymmetric interactions while maintaining the asymptotic efficiency of GTP. It also allows for a more expressive equivariant basis that naturally accounts for the parity-odd components of tensor products. We evaluate SpinGTP across diverse benchmarks, including Tetris, 3BPA, SPICE-MACE-OFF, and OC20. Our results show that SpinGTP achieves accuracies comparable to full CGTP. Notably, by explicitly capturing antisymmetric paths, SpinGTP exhibits superior performance in tasks involving chiral materials and non-centrosymmetric geometries. This work provides a complete, scalable, and mathematically rigorous path toward high-order equivariance in large-scale 3D atomistic system simulations.

cs.LG↗

arXiv2025

Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physics

Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous systems, referred to as agents, that accelerate discovery across varying levels of autonomy. These language agents provide a flexible and versatile framework that orchestrates interactions with human scientists, natural language, computer language and code, and physics. This paper presents our view and vision of LLM-based scientific agents and their growing role in transforming the scientific discovery lifecycle, from hypothesis discovery, experimental design and execution, to result analysis and refinement. We critically examine current methodologies, emphasizing key innovations, practical achievements, and outstanding limitations. Additionally, we identify open research challenges and outline promising directions for building more robust, generalizable, and adaptive scientific agents. Our analysis highlights the transformative potential of autonomous agents to accelerate scientific discovery across diverse domains.

cs.AI↗

arXiv2025

A Benchmark for Quantum Chemistry Relaxations via Machine Learning Interatomic Potentials

Computational quantum chemistry plays a critical role in drug discovery, chemical synthesis, and materials science. While first-principles methods, such as density functional theory (DFT), provide high accuracy in modeling electronic structures and predicting molecular properties, they are computationally expensive. Machine learning interatomic potentials (MLIPs) have emerged as promising surrogate models that aim to achieve DFT-level accuracy while enabling efficient large-scale atomistic simulations. The development of accurate and transferable MLIPs requires large-scale, high-quality datasets with both energy and force labels. Critically, MLIPs must generalize not only to stable geometries but also to intermediate, non-equilibrium conformations encountered during atomistic simulations. In this work, we introduce PubChemQCR, a large-scale dataset of molecular relaxation trajectories curated from the raw geometry optimization outputs of the PubChemQC project. PubChemQCR is the largest publicly available dataset of DFT-based relaxation trajectories for small organic molecules, comprising approximately 3.5 million trajectories and over 300 million molecular conformations computed at various levels of theory. Each conformation is labeled with both total energy and atomic forces, making the dataset suitable for training and evaluating MLIPs. To provide baselines for future developments, we benchmark nine representative MLIP models on the dataset. Our resources are publicly available at https://huggingface.co/divelab

q-bio.QM↗

arXiv2025

WorldGUI: An Interactive Benchmark for Desktop GUI Automation from Any Starting Point

Recent progress in GUI agents has substantially improved visual grounding, yet robust planning remains challenging, particularly when the environment deviates from a canonical initial state. In real applications, users often invoke assistance mid-workflow, where software may be partially configured, steps may have been executed in different orders, or the interface may differ from its default setup. Such task-state variability is pervasive but insufficiently evaluated in existing GUI benchmarks. To address this gap, we introduce WorldGUI, a benchmark covering ten widely used desktop and web applications with tasks instantiated under diverse, systematically constructed initial states. These variations capture realistic human-computer interaction settings and enable diagnostic evaluation of an agent's ability to recover, adapt plans, and handle non-default contexts. We further present WorldGUI-Agent, a simple and model-agnostic framework that organizes planning and execution around three critique stages, improving reliability in dynamic environments. Experiments demonstrate that state-of-the-art GUI agents exhibit substantial performance degradation under non-default initial conditions, revealing limited robustness and fragile planning behaviors. Our benchmark and framework provide a foundation for developing more adaptable and reliable GUI agents. The code and data are available at https://github.com/showlab/WorldGUI.

cs.AI↗

arXiv2024

A Retention-Centric Framework for Continual Learning with Guaranteed Model Developmental Safety

In real-world applications, learning-enabled systems often undergo iterative model development to address challenging or emerging tasks, which involve collecting new data, training a new model and validating the model. This continual model development process raises a significant issue that acquiring new or improving existing capabilities may inadvertently lose good capabilities of the old model, also known as catastrophic forgetting. While existing continual learning aims to mitigate catastrophic forgetting by trading off performance on previous tasks and new tasks to ensure good average performance, it often falls short in cost-sensitive applications, where failing to preserve essential established capabilities introduces unforeseen costs and risks and substantial expenses for re-improving these capabilities. To address this issue, we impose a requirement on learning systems to ensure that a new model strictly retains important capabilities of the old model while improving target-task performance, which we term model developmental safety. To ensure model developmental safety, we propose a retention-centric framework with data-dependent constraints, and study how to continually develop a pretrained CLIP model for acquiring new or improving existing capabilities of image classification. We propose an efficient constrained optimization algorithm with theoretical guarantees and use its insights to finetune the CLIP model with task-dependent heads for promoting the model developmental safety. Experiments on autonomous driving and scene recognition datasets validate the efficacy of our method.

cs.LG↗

arXiv2023

Automated Polynomial Filter Learning for Graph Neural Networks

Polynomial graph filters have been widely used as guiding principles in the design of Graph Neural Networks (GNNs). Recently, the adaptive learning of the polynomial graph filters has demonstrated promising performance for modeling graph signals on both homophilic and heterophilic graphs, owning to their flexibility and expressiveness. In this work, we conduct a novel preliminary study to explore the potential and limitations of polynomial graph filter learning approaches, revealing a severe overfitting issue. To improve the effectiveness of polynomial graph filters, we propose Auto-Polynomial, a novel and general automated polynomial graph filter learning framework that efficiently learns better filters capable of adapting to various complex graph signals. Comprehensive experiments and ablation studies demonstrate significant and consistent performance improvements on both homophilic and heterophilic graphs across multiple learning settings considering various labeling ratios, which unleashes the potential of polynomial filter learning.

cs.LG↗