arXiv subjects

Chuanjie Wu

Publications and source records attributed to Chuanjie Wu.

6 recordsLinked to original sources

arXiv2026

Graph Engineering in the Era of LLM Agents: From Individual Intelligence to System Intelligence

LLMs have evolved from language generators to autonomous agents capable of complex, long-horizon tasks. This evolution has produced paradigms including Prompt Engineering to elicit model capabilities, Context Engineering to manage information access, Harness Engineering to organize external tools and resources, and Loop Engineering to support continual reflection and self-improvement. Yet as tasks grow more complex, individual intelligence faces a fundamental limit: many tasks require heterogeneous expertise, interdependent subtasks, parallel execution, independent verification, and persistent state, exceeding any single agent's organizational capacity. Augmenting one agent's capabilities or context cannot resolve this architectural mismatch; intelligence must instead be distributed across specialized agents and organized at the system level. We call this System Intelligence: an agent system's ability to organize and coordinate multiple intelligent components into a coherent, adaptive whole pursuing a shared objective. Achieving it requires more than adding agents; it demands explicit structures to organize work, coordinate heterogeneous agents, and maintain evolving execution states. We introduce Graph Engineering, an emerging paradigm for next-generation agent systems. Unlike prior paradigms that mainly optimize individual interactions or agent-level behavior, Graph Engineering constructs explicit, dynamic, evolving graph structures representing tasks, agents, and system states. These abstractions provide a unified foundation for organizing complex objectives, orchestrating heterogeneous agents, modeling system dynamics, and enabling scalable agent evolution. We systematically review the principles, methodologies, and applications of Graph Engineering for LLM agents. Related papers, open-source data, and projects are collected at https://github.com/DEEP-JLU/Awesome-Graph-Engineering.

cs.IR↗

arXiv2026

MemGraphRAG: Memory-based Multi-Agent System for Graph Retrieval-Augmented Generation

Retrieval-Augmented Generation (RAG) has become an essential method for mitigating hallucinations in Large Language Models (LLMs) by leveraging external knowledge. Although effective for simple queries, traditional RAG struggles with large-scale, unstructured corpora where information is highly fragmented. Graph-based RAG (GraphRAG) incorporates knowledge graphs to capture structural relationships, enabling more comprehensive retrieval for complex reasoning. However, existing GraphRAG methods rely on isolated, fragment-level extraction for graph construction, lacking a global perspective on the whole corpus. As a result, these methods frequently lead to thematically inconsistent, logically conflicting, and structurally fragmented graphs that degrade retrieval performance. In this paper, we propose MemGraphRAG, a novel framework that introduces a memory-based multi-agent system to ensure high-quality graph construction. Specifically, MemGraphRAG employs a collaborative society of agents supported by shared memory, which provides a unified global context throughout the extraction process. This mechanism allows agents to dynamically resolve logical conflicts and maintain structural connectivity throughout the corpus. Furthermore, we propose a memory-aware hierarchical retrieval algorithm tailored for the constructed graph. Extensive experiments on multiple benchmarks demonstrate that MemGraphRAG outperforms the state-of-the-art baseline models with comparable efficiency. Our code is available at https://github.com/XMUDeepLIT/MemGraphRAG.

cs.IR↗

arXiv2026

When to use Graphs in RAG: A Comprehensive Analysis for Graph Retrieval-Augmented Generation

Graph retrieval-augmented generation (GraphRAG) has emerged as a powerful paradigm for enhancing large language models (LLMs) with external knowledge. It leverages graphs to model the hierarchical structure between specific concepts, enabling more coherent and effective knowledge retrieval for accurate reasoning.Despite its conceptual promise, recent studies report that GraphRAG frequently underperforms vanilla RAG on many real-world tasks. This raises a critical question: Is GraphRAG really effective, and in which scenarios do graph structures provide measurable benefits for RAG systems? To address this, we propose GraphRAG-Bench, a comprehensive benchmark designed to evaluate GraphRAG models onboth hierarchical knowledge retrieval and deep contextual reasoning. GraphRAG-Bench features a comprehensive dataset with tasks of increasing difficulty, coveringfact retrieval, complex reasoning, contextual summarization, and creative generation, and a systematic evaluation across the entire pipeline, from graph constructionand knowledge retrieval to final generation. Leveraging this novel benchmark, we systematically investigate the conditions when GraphRAG surpasses traditional RAG and the underlying reasons for its success, offering guidelines for its practical application. All related resources and analyses are collected for the community at https://github.com/GraphRAG-Bench/GraphRAG-Benchmark.

cs.CL↗

arXiv2023

Performance and Analysis of the Alchemical Transfer Method for Binding Free Energy Predictions of Diverse Ligands

The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup workflow, a bespoke force field, and the AToM-OpenMM software to compute the relative binding free energies (RBFE) of the benchmark set prepared by Schindler and collaborators at Merck KGaA. This benchmark set includes examples of standard small R-group ligand modifications as well as more challenging scenarios, such as large R-group changes, scaffold hopping, formal charge changes, and charge-shifting transformations. The novel coordinate perturbation scheme and a dual-topology approach of ATM address some of the challenges of single-topology alchemical relative binding free energy methods. Specifically, ATM eliminates the need for splitting electrostatic and Lennard-Jones interactions, atom mapping, defining ligand regions, and post-corrections for charge-changing perturbations. Thus, ATM is simpler and more broadly applicable than conventional alchemical methods, especially for scaffold-hopping and charge-changing transformations. Here, we performed well over 500 relative binding free energy calculations for eight protein targets and found that ATM achieves accuracy comparable to existing state-of-the-art methods, albeit with larger statistical fluctuations. We discuss insights into specific strengths and weaknesses of the ATM method that will inform future deployments. This study confirms that ATM is applicable as a production tool for relative binding free energy (RBFE) predictions across a wide range of perturbation types within a unified, open-source framework.

physics.chem-ph↗

arXiv2023

Taming Multiple Binding Poses in Alchemical Binding Free Energy Prediction: the $β$-cyclodextrin Host-Guest SAMPL9 Blinded Challenge

We apply the Alchemical Transfer Method (ATM) and a bespoke fixed partial charge force field to the SAMPL9 bCD host-guest binding free energy prediction challenge that comprises a combination of complexes formed between five phenothiazine guests and two cyclodextrin hosts. Multiple chemical forms, competing binding poses, and computational modeling challenges pose significant obstacles to obtaining reliable computational predictions for these systems. The phenothiazine guests exist in solution as racemic mixtures of enantiomers related by nitrogen inversions that bind the hosts in various binding poses, each requiring an individual free energy analysis. Due to the large size of the guests and the conformational reorganization of the hosts, which prevent a direct absolute binding free energy route, binding free energies are obtained by a series of absolute and relative binding alchemical steps for each chemical species in each binding pose. Metadynamics-accelerated conformational sampling was found to be necessary to address the poor convergence of some numerical estimates affected by conformational trapping. Despite these challenges, our blinded predictions quantitatively reproduced the experimental affinities for the $β$-cyclodextrin host, less one case of the methylated derivative being an outlier. The work illustrates the challenges of obtaining reliable free energy data in in-silico drug design for even seemingly simple systems and introduces some of the technologies available to tackle them.

physics.chem-ph↗

arXiv2019

Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space

We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL. We expand on the work of Smith et al., with their highly accurate network for the elements H, C, N, O, creating a network for H, C, N, O, S, F, Cl, P. We focus particularly on the calculation of relative conformer energies, for which we show that our new potential energy function has an RMSE of 0.70 kcal/mol for prospective druglike molecule conformers, substantially better than the previous state of the art. The speed and accuracy of this model could greatly accelerate the parameterization of protein-ligand binding free energy calculations for novel druglike molecules.

physics.chem-ph↗