arXiv subjects

Xuwei Liu

Publications and source records attributed to Xuwei Liu.

8 recordsLinked to original sources

arXiv2026

Explicit Electric Potential-Embedded Machine Learning Framework: A Unified Description from Atomic to Electronic Scales

To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework consists of three components: data generation, model training, and application. The data generation component, implemented in Hy-DFT, efficiently regulates the potential during constant-potential ab initio molecular dynamics (CP-AIMD), reducing the number of single-point calculations required for convergence. The model training component includes two modules: Potential-Embedded MACE (PE-MACE) and Potential-Embedded Electron Density Prediction (PE-EDP). PE-MACE implements an explicit electric potential machine learning force field (EEP-MLFF) based on the MACE architecture. We develop PE-EDP to overcome the limitation of EEP-MLFF in describing atom forces. PE-EDP, also based on equivariant graph neural networks, predicts electron density distributions under arbitrary potentials. Using the Pt(111)/water interface as a model system, both PE-MACE and PE-EDP show high accuracy on training and test sets. Radial distribution functions from CP-MLMD agree well with CP-AIMD, and long-timescale simulations reveal potential-induced reorganization of interfacial water. Planar-integrated charge profiles and Bader analysis from PE-EDP are consistent with DFT results. These results demonstrate that the framework can simultaneously describe atomic dynamics and electron density distributions under arbitrary potentials, providing a useful tool for studying electrochemical interfaces.

physics.chem-ph↗

arXiv2025

DiffNMR: Diffusion Models for Nuclear Magnetic Resonance Spectra Elucidation

Nuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging due to the complexity of spectral data and the vastness of the chemical space. In this work, we introduce DiffNMR, a novel end-to-end framework that leverages a conditional discrete diffusion model for de novo molecular structure elucidation from NMR spectra. DiffNMR refines molecular graphs iteratively through a diffusion-based generative process, ensuring global consistency and mitigating error accumulation inherent in autoregressive methods. The framework integrates a two-stage pretraining strategy that aligns spectral and molecular representations via diffusion autoencoder (Diff-AE) and contrastive learning, the incorporation of retrieval initialization and similarity filtering during inference, and a specialized NMR encoder with radial basis function (RBF) encoding for chemical shifts, preserving continuity and chemical correlation. Experimental results demonstrate that DiffNMR achieves competitive performance for NMR-based structure elucidation, offering an efficient and robust solution for automated molecular analysis.

physics.chem-ph↗

arXiv2025

CoRe: Benchmarking LLMs Code Reasoning Capabilities through Static Analysis Tasks

Large language models (LLMs) have been widely adopted across diverse domains of software engineering, such as code generation, program repair, and vulnerability detection. These applications require understanding beyond surface-level code patterns: value propagation, control flow, and interdependence between program elements. However, existing benchmarks primarily evaluate end-to-end outcomes, such as whether code is correctly repaired or generated, leaving the models' ability for program semantic reasoning underexplored. This work presents CORE, a high-quality, human-verified benchmark designed to evaluate LLMs on fundamental static analysis tasks. CORE includes 12,553 task instances spanning data dependency, control dependency, and information flow across programs written in C/C++, Java, and Python. To ensure semantic diversity and reasoning complexity, we propose a semantics-aware diverse sampling strategy that selects targets and task instances based on structural coverage and dependency depth. We evaluate 10 mainstream LLMs and show that, while they perform well at identifying dependencies, models still struggle with tasks that require deeper semantic understanding and multi-step reasoning. We further conduct qualitative analyses to uncover key challenges, such as complex control structures and backward dependency patterns, offering insights into improving LLMs' code reasoning capabilities.

cs.SE↗

arXiv2025

Monolayer Two-dimensional Materials Database (ML2DDB) and Applications

The discovery of two-dimensional (2D) materials with tailored properties is critical to meet the increasing demands of high-performance applications across flexible electronics, optoelectronics, catalysis, and energy storage. However, current 2D material databases are constrained by limited scale and compositional diversity. In this study, we introduce a scalable active learning workflow that integrates deep neural networks with density functional theory (DFT) calculations to efficiently explore a vast set of candidate structures. These structures are generated through physics-informed elemental substitution strategies, enabling broad and systematic discovery of stable 2D materials. Through six iterative screening cycles, we established the creation of the Monolayer 2D Materials Database (ML2DDB), which contains 242,546 DFT-validated stable structures-an order-of-magnitude increase over the largest known 2D materials databases. In particular, the number of ternary and quaternary compounds showed the most significant increase. Combining this database with a generative diffusion model, we demonstrated effective structure generation under specified chemistry and symmetry constraints. This work accomplished an organically interconnected loop of 2D material data expansion and application, which provides a new paradigm for the discovery of new materials.

cond-mat.mtrl-sci↗

arXiv2025

RFCAudit: An LLM Agent for Functional Bug Detection in Network Protocols

Functional correctness is critical for ensuring the reliability and security of network protocol implementations. Functional bugs, instances where implementations diverge from behaviors specified in RFC documents, can lead to severe consequences, including faulty routing, authentication bypasses, and service disruptions. Detecting these bugs requires deep semantic analysis across specification documents and source code, a task beyond the capabilities of traditional static analysis tools. This paper introduces RFCAudit, an autonomous agent that leverages large language models (LLMs) to detect functional bugs by checking conformance between network protocol implementations and their RFC specifications. Inspired by the human auditing procedure, RFCAudit comprises two key components: an indexing agent and a detection agent. The former hierarchically summarizes protocol code semantics, generating semantic indexes that enable the detection agent to narrow down the scanning scope. The latter employs demand-driven retrieval to iteratively collect additional relevant data structures and functions, eventually identifying potential inconsistencies with the RFC specifications effectively. We evaluate RFCAudit across six real-world network protocol implementations. RFCAudit identifies 47 functional bugs with 81.9% precision, of which 20 bugs have been confirmed or fixed by developers.

cs.SE↗

arXiv2025

Raw Pointer Rewriting with LLMs for Translating C to Safer Rust

There has been a growing interest in translating C code to Rust due to Rust's robust memory and thread safety guarantees. Tools such as C2RUST enable syntax-guided transpilation from C to semantically equivalent Rust code. However, the resulting Rust programs often rely heavily on unsafe constructs, particularly raw pointers, which undermines Rust's safety guarantees. This paper aims to improve the memory safety of Rust programs generated by C2RUST by eliminating raw pointers. Specifically, we propose a raw pointer rewriting technique that lifts raw pointers in individual functions to appropriate Rust data structures. Technically, PR2 employs decision-tree-based prompting to guide the pointer lifting process. It also leverages code change analysis to guide the repair of errors introduced during rewriting, effectively addressing errors encountered during compilation and test case execution. We implement PR2 and evaluate it using gpt-4o-mini on 28 real-world C projects. It is shown that PR2 successfully eliminates 18.57% of local raw pointers across these projects, significantly enhancing the safety of the translated Rust code. On average, PR2 completes the transformation of a project in 5.02 hours, at a cost of $1.13.

cs.SE↗

arXiv2024

NESA: Relational Neuro-Symbolic Static Program Analysis

Static program analysis plays an essential role in program optimization, bug detection, and debugging. However, reliance on compilation and limited customization hinder its adoption in the real world. This paper presents a compositional neuro-symbolic approach named NESA that facilitates compilation-free and customizable static program analysis using large language models (LLMs) with mitigated hallucinations. Specifically, we propose an analysis policy language, a restricted form of Datalog, to support users decomposing a static program analysis problem into several sub-problems that target simpler syntactic or semantic properties upon smaller code snippets. The problem decomposition enables the LLMs to target more manageable semantic-related sub-problems with reduced hallucinations, while the syntactic ones are resolved by parsing-based analysis without hallucinations. An analysis policy then is evaluated with lazy and incremental prompting, which significantly mitigates the hallucinations and improves the performance. We evaluate NESA for program slicing and bug detection upon benchmark and real-world programs. Evaluation results show that while NESA supports compilation-free and customizable analysis, it can still achieve comparable and even better performance than existing techniques. In a customized taint vulnerability detection upon TaintBench, for example, NESA achieves a precision of 66.27%, a recall of 78.57%, and an F1 score of 0.72, surpassing an industrial approach by 0.20 in F1 score. NESA also detects 13 real-world memory leak bugs, which have been fixed by developers.

cs.PL↗

arXiv2024

IPL: Leveraging Multimodal Large Language Models for Intelligent Product Listing

Unlike professional Business-to-Consumer (B2C) e-commerce platforms (e.g., Amazon), Consumer-to-Consumer (C2C) platforms (e.g., Facebook marketplace) are mainly targeting individual sellers who usually lack sufficient experience in e-commerce. Individual sellers often struggle to compose proper descriptions for selling products. With the recent advancement of Multimodal Large Language Models (MLLMs), we attempt to integrate such state-of-the-art generative AI technologies into the product listing process. To this end, we develop IPL, an Intelligent Product Listing tool tailored to generate descriptions using various product attributes such as category, brand, color, condition, etc. IPL enables users to compose product descriptions by merely uploading photos of the selling product. More importantly, it can imitate the content style of our C2C platform Xianyu. This is achieved by employing domain-specific instruction tuning on MLLMs and adopting the multi-modal Retrieval-Augmented Generation (RAG) process. A comprehensive empirical evaluation demonstrates that the underlying model of IPL significantly outperforms the base model in domain-specific tasks while producing less hallucination. IPL has been successfully deployed in our production system, where 72% of users have their published product listings based on the generated content, and those product listings are shown to have a quality score 5.6% higher than those without AI assistance.

cs.CL↗