arXiv subjects

Jianpeng Chen

Publications and source records attributed to Jianpeng Chen.

15 recordsLinked to original sources

arXiv2026

MatSciBench: Benchmarking the Reasoning Ability of Large Language Models in Materials Science

Large Language Models have shown strong scientific reasoning ability, but their performance on materials science problems remains less studied. To fill this gap, we introduce MatSciBench, a comprehensive college-level benchmark comprising 1340 problems that span the essential subdisciplines of materials science. MatSciBench features a structured and fine-grained taxonomy that categorizes materials science questions into 6 primary fields and 31 subfields, together with a three-tier difficulty classification based on the reasoning length needed to solve each problem. MatSciBench includes detailed reference solutions for 946 questions, supports process-level error analysis, and contains 315 questions with images for evaluating multimodal reasoning. We evaluate leading thinking and non-thinking LLMs on MatSciBench, and further test three reasoning methods for non-thinking models: basic chain-of-thought prompting, tool augmentation, and self-correction. The results show that current models still face clear limits in college-level materials science reasoning. DeepSeek-R1 achieves the highest score on text-only questions at 75.22% accuracy, and GPT-5 performs the best on questions with images at 53.02%. Our analysis shows that tool augmentation improves many non-thinking models in a token-efficient way, while self-correction often fails to provide reliable gains and can revise correct answers into incorrect ones. We further analyze performance across difficulty levels, reasoning efficiency, multimodal reasoning, and failure patterns, and find that current models are mainly limited by domain knowledge gaps, calculation errors, problem comprehension failures, and difficulty in extracting precise information from scientific figures. Overall, MatSciBench provides a clear testbed for measuring current LLM limitations and guiding future work on scientific reasoning in materials science.

cs.AI↗

arXiv2026

Automated Unitary Coupled Cluster Circuit Design via Differentiable Quantum Architecture Search

Designing compact and accurate circuits for the variational quantum eigensolver (VQE) is a central challenge in near-term quantum chemistry. Existing adaptive methods such as ADAPT-VQE design circuits by iteratively selecting operators from a predefined pool guided by gradient information and greedy heuristics. In this work, we adopt differentiable quantum architecture search (DQAS) as a circuit design framework based on the UCCSD operator pool, and introduce two complementary strategies: a global mode that simultaneously optimizes all operator selections, and a layerwise mode that constructs circuits incrementally while preserving previously learned structure. By relaxing discrete operator selection into a continuous differentiable optimization, DQAS enables gradient-based exploration over the combinatorial space of UCC circuit architectures. Benchmarks on BeH2, H4, LiH, H6, and H2O (8-14 qubits) show that both strategies achieve higher accuracy and fewer CNOT gates than ADAPT-VQE in the compact circuit regime, with up to 2.7-fold accuracy improvement for H2O and CNOT reductions of 13-17% at equivalent circuit depths. Benchmarks on the qubit-excitation-based (QEB) operator pool confirm that both advantages generalize beyond UCCSD. These results demonstrate that differentiable architecture search provides an effective and generalizable framework for designing accurate and compact VQE circuits in near-term quantum chemistry.

quant-ph↗

arXiv2026

METASYMBO: Multi-Agent Language-Guided Metamaterial Discovery via Symbolic Latent Evolution

Metamaterial discovery seeks microstructured materials whose geometry induces targeted mechanical behavior. Existing inverse-design methods can efficiently generate candidates, but they typically require explicit numerical property targets and are less suitable for early-stage exploration, where researchers often begin with incomplete constraints and qualitative intents expressed in natural language. Large language models can interpret such intents, but they lack geometric awareness and physical property validity. To address this gap, we propose MetaSymbO, a multi-agent framework for language-guided Metamaterial discovery via Symbolic-driven latent evOlution. Specifically, MetaSymbO contains three agents: a Designer that interprets free-form design intents and retrieves a semantically consistent scaffold, a Generator that synthesizes candidate microstructures in a disentangled latent space, and a Supervisor that provides fast property-aware feedback for iterative refinement. To move beyond the limitations of reproducing known samples from literature and training data, we further introduce symbolic-driven latent evolution, which applies programmable operators over disentangled latent factors to compose, modify, and refine structures at inference time. Extensive experiments demonstrate that (i) MetaSymbO improves structural validity by up to 34% in symmetry and nearly 98% in periodicity compared to state-of-the-art baselines; (ii) MetaSymbO achieves about 6-7% higher language-guidance scores while maintaining superior structure novelty compared to advanced reasoning LLMs; (iii) qualitative analyses confirm the effectiveness of symbolic logic operators in enabling programmable semantic alignment; and (iv) realworld case studies on auxetic, high-stiffness metamaterial design further validate its practical capability.

cs.AI↗

arXiv2025

Data Value in the Age of Scaling: Understanding LLM Scaling Dynamics Under Real-Synthetic Data Mixtures

The rapid progress of large language models (LLMs) is fueled by the growing reliance on datasets that blend real and synthetic data. While synthetic data offers scalability and cost-efficiency, it often introduces systematic distributional discrepancies, particularly underrepresenting long-tail knowledge due to truncation effects from data generation mechanisms like top-p sampling, temperature scaling, and finite sampling. These discrepancies pose fundamental challenges in characterizing and evaluating the utility of mixed real-synthetic datasets. In this paper, we identify a three-phase scaling behavior characterized by two breakpoints that reflect transitions in model behavior across learning head and tail knowledge. We further derive an LLM generalization bound designed for real and synthetic mixtures, revealing several key factors that govern their generalization performance. Building on our theoretical findings, we propose an effective yet efficient data valuation method that scales to large-scale datasets. Comprehensive experiments across four tasks, including image classification, sentiment classification, instruction following, and complex reasoning, demonstrate that our method surpasses state-of-the-art baselines in data valuation with significantly low computational cost.

cs.LG↗

arXiv2025

ChemBOMAS: Accelerated BO in Chemistry with LLM-Enhanced Multi-Agent System

Bayesian optimization (BO) is a powerful tool for scientific discovery in chemistry, yet its efficiency is often hampered by the sparse experimental data and vast search space. Here, we introduce ChemBOMAS: a large language model (LLM)-enhanced multi-agent system that accelerates BO through synergistic data- and knowledge-driven strategies. Firstly, the data-driven strategy involves an 8B-scale LLM regressor fine-tuned on a mere 1% labeled samples for pseudo-data generation, robustly initializing the optimization process. Secondly, the knowledge-driven strategy employs a hybrid Retrieval-Augmented Generation approach to guide LLM in dividing the search space while mitigating LLM hallucinations. An Upper Confidence Bound algorithm then identifies high-potential subspaces within this established partition. Across the LLM-refined subspaces and supported by LLM-generated data, BO achieves the improvement of effectiveness and efficiency. Comprehensive evaluations across multiple scientific benchmarks demonstrate that ChemBOMAS set a new state-of-the-art, accelerating optimization efficiency by up to 5-fold compared to baseline methods.

cs.LG↗

arXiv2025

Quantum Machine Learning of Molecular Energies with Hybrid Quantum-Neural Wavefunction

Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant limitations in accuracy due to hardware noise and algorithmic constraints. To overcome these challenges, we introduce a hybrid framework that learns molecular wavefunction using a combination of an efficient quantum circuit and a deep neural network. This approach enhances computational efficiency and accuracy, surpassing traditional quantum computational chemistry methods. Numerical benchmarking on molecular systems shows that our hybrid quantum-neural wavefunction approach achieves near-chemical accuracy, comparable to advanced quantum and classical techniques. Experimental validation on a superconducting quantum computer, using the isomerization reaction of cyclobutadiene, further demonstrates its practical applicability, with high accuracy in energy estimation and significant resilience to noise.

quant-ph↗

arXiv2025

ExpStar: Towards Automatic Commentary Generation for Multi-discipline Scientific Experiments

Experiment commentary is crucial in describing the experimental procedures, delving into underlying scientific principles, and incorporating content-related safety guidelines. In practice, human teachers rely heavily on subject-specific expertise and invest significant time preparing such commentary. To address this challenge, we introduce the task of automatic commentary generation across multi-discipline scientific experiments. While recent progress in large multimodal models (LMMs) has demonstrated promising capabilities in video understanding and reasoning, their ability to generate fine-grained and insightful experiment commentary remains largely underexplored. In this paper, we make the following contributions: (i) We construct \textit{ExpInstruct}, the first dataset tailored for experiment commentary generation, featuring over 7\textit{K} step-level commentaries across 21 scientific subjects from 3 core disciplines (\ie, science, healthcare and engineering). Each sample includes procedural descriptions along with potential scientific principles (\eg, chemical equations and physical laws) and safety guidelines. (ii) We propose ExpStar, an automatic experiment commentary generation model that leverages a retrieval-augmented mechanism to adaptively access, evaluate, and utilize external knowledge. (iii) Extensive experiments show that our ExpStar substantially outperforms 14 leading LMMs, which highlights the superiority of our dataset and model. We believe that ExpStar holds great potential for advancing AI-assisted scientific experiment instruction.

cs.CV↗

arXiv2025

UniMate: A Unified Model for Mechanical Metamaterial Generation, Property Prediction, and Condition Confirmation

Metamaterials are artificial materials that are designed to meet unseen properties in nature, such as ultra-stiffness and negative materials indices. In mechanical metamaterial design, three key modalities are typically involved, i.e., 3D topology, density condition, and mechanical property. Real-world complex application scenarios place the demanding requirements on machine learning models to consider all three modalities together. However, a comprehensive literature review indicates that most existing works only consider two modalities, e.g., predicting mechanical properties given the 3D topology or generating 3D topology given the required properties. Therefore, there is still a significant gap for the state-of-the-art machine learning models capturing the whole. Hence, we propose a unified model named UNIMATE, which consists of a modality alignment module and a synergetic diffusion generation module. Experiments indicate that UNIMATE outperforms the other baseline models in topology generation task, property prediction task, and condition confirmation task by up to 80.2%, 5.1%, and 50.2%, respectively. We opensource our proposed UNIMATE model and corresponding results at https://github.com/wzhan24/UniMate.

cs.LG↗

arXiv2025

MetamatBench: Integrating Heterogeneous Data, Computational Tools, and Visual Interface for Metamaterial Discovery

Metamaterials, engineered materials with architected structures across multiple length scales, offer unprecedented and tunable mechanical properties that surpass those of conventional materials. However, leveraging advanced machine learning (ML) for metamaterial discovery is hindered by three fundamental challenges: (C1) Data Heterogeneity Challenge arises from heterogeneous data sources, heterogeneous composition scales, and heterogeneous structure categories; (C2) Model Complexity Challenge stems from the intricate geometric constraints of ML models, which complicate their adaptation to metamaterial structures; and (C3) Human-AI Collaboration Challenge comes from the "dual black-box'' nature of sophisticated ML models and the need for intuitive user interfaces. To tackle these challenges, we introduce a unified framework, named MetamatBench, that operates on three levels. (1) At the data level, we integrate and standardize 5 heterogeneous, multi-modal metamaterial datasets. (2) The ML level provides a comprehensive toolkit that adapts 17 state-of-the-art ML methods for metamaterial discovery. It also includes a comprehensive evaluation suite with 12 novel performance metrics with finite element-based assessments to ensure accurate and reliable model validation. (3) The user level features a visual-interactive interface that bridges the gap between complex ML techniques and non-ML researchers, advancing property prediction and inverse design of metamaterials for research and applications. MetamatBench offers a unified platform deployed at http://zhoulab-1.cs.vt.edu:5550 that enables machine learning researchers and practitioners to develop and evaluate new methodologies in metamaterial discovery. For accessibility and reproducibility, we open-source our benchmark and the codebase at https://github.com/cjpcool/Metamaterial-Benchmark.

physics.optics↗

arXiv2024

Variational Graph Generator for Multi-View Graph Clustering

Multi-view graph clustering (MGC) methods are increasingly being studied due to the explosion of multi-view data with graph structural information. The critical point of MGC is to better utilize view-specific and view-common information in features and graphs of multiple views. However, existing works have an inherent limitation that they are unable to concurrently utilize the consensus graph information across multiple graphs and the view-specific feature information. To address this issue, we propose Variational Graph Generator for Multi-View Graph Clustering (VGMGC). Specifically, a novel variational graph generator is proposed to extract common information among multiple graphs. This generator infers a reliable variational consensus graph based on a priori assumption over multiple graphs. Then a simple yet effective graph encoder in conjunction with the multi-view clustering objective is presented to learn the desired graph embeddings for clustering, which embeds the inferred view-common graph and view-specific graphs together with features. Finally, theoretical results illustrate the rationality of the VGMGC by analyzing the uncertainty of the inferred consensus graph with the information bottleneck principle.Extensive experiments demonstrate the superior performance of our VGMGC over SOTAs. The source code is publicly available at https://github.com/cjpcool/VGMGC.

cs.LG↗

arXiv2024

MetaScientist: A Human-AI Synergistic Framework for Automated Mechanical Metamaterial Design

The discovery of novel mechanical metamaterials, whose properties are dominated by their engineered structures rather than chemical composition, is a knowledge-intensive and resource-demanding process. To accelerate the design of novel metamaterials, we present MetaScientist, a human-in-the-loop system that integrates advanced AI capabilities with expert oversight with two primary phases: (1) hypothesis generation, where the system performs complex reasoning to generate novel and scientifically sound hypotheses, supported with domain-specific foundation models and inductive biases retrieved from existing literature; (2) 3D structure synthesis, where a 3D structure is synthesized with a novel 3D diffusion model based on the textual hypothesis and refined it with a LLM-based refinement model to achieve better structure properties. At each phase, domain experts iteratively validate the system outputs, and provide feedback and supplementary materials to ensure the alignment of the outputs with scientific principles and human preferences. Through extensive evaluation from human scientists, MetaScientist is able to deliver novel and valid mechanical metamaterial designs that have the potential to be highly impactful in the metamaterial field.

cs.AI↗

arXiv2024

Towards Heterogeneous Long-tailed Learning: Benchmarking, Metrics, and Toolbox

Long-tailed data distributions pose challenges for a variety of domains like e-commerce, finance, biomedical science, and cyber security, where the performance of machine learning models is often dominated by head categories while tail categories are inadequately learned. This work aims to provide a systematic view of long-tailed learning with regard to three pivotal angles: (A1) the characterization of data long-tailedness, (A2) the data complexity of various domains, and (A3) the heterogeneity of emerging tasks. We develop HeroLT, a comprehensive long-tailed learning benchmark integrating 18 state-of-the-art algorithms, 10 evaluation metrics, and 17 real-world datasets across 6 tasks and 4 data modalities. HeroLT with novel angles and extensive experiments (315 in total) enables effective and fair evaluation of newly proposed methods compared with existing baselines on varying dataset types. Finally, we conclude by highlighting the significant applications of long-tailed learning and identifying several promising future directions. For accessibility and reproducibility, we open-source our benchmark HeroLT and corresponding results at https://github.com/SSSKJ/HeroLT.

cs.LG↗

arXiv2024

SiMilarity-Enhanced Homophily for Multi-View Heterophilous Graph Clustering

With the increasing prevalence of graph-structured data, multi-view graph clustering has been widely used in various downstream applications. Existing approaches primarily rely on a unified message passing mechanism, which significantly enhances clustering performance. Nevertheless, this mechanism limits its applicability to heterophilous situations, as it is fundamentally predicated on the assumption of homophily, i.e., the connected nodes often belong to the same class. In reality, this assumption does not always hold; a moderately or even mildly homophilous graph is more common than a fully homophilous one due to inevitable heterophilous information in the graph. To address this issue, in this paper, we propose a novel SiMilarity-enhanced Homophily for Multi-view Heterophilous Graph Clustering (SMHGC) approach. By analyzing the relationship between similarity and graph homophily, we propose to enhance the homophily by introducing three similarity terms, i.e., neighbor pattern similarity, node feature similarity, and multi-view global similarity, in a label-free manner. Then, a consensus-based inter- and intra-view fusion paradigm is proposed to fuse the improved homophilous graph from different views and utilize them for clustering. The state-of-the-art experimental results on both multi-view heterophilous and homophilous datasets collectively demonstrate the strong capacity of similarity for unsupervised multi-view heterophilous graph learning. Additionally, the consistent performance across semi-synthetic datasets with varying levels of homophily serves as further evidence of SMHGC's resilience to heterophily.

cs.AI↗

arXiv2024

Customizing Graph Neural Networks using Path Reweighting

Graph Neural Networks (GNNs) have been extensively used for mining graph-structured data with impressive performance. However, because these traditional GNNs do not distinguish among various downstream tasks, embeddings embedded by them are not always effective. Intuitively, paths in a graph imply different semantics for different downstream tasks. Inspired by this, we design a novel GNN solution, namely Customized Graph Neural Network with Path Reweighting (CustomGNN for short). Specifically, the proposed CustomGNN can automatically learn the high-level semantics for specific downstream tasks to highlight semantically relevant paths as well to filter out task-irrelevant noises in a graph. Furthermore, we empirically analyze the semantics learned by CustomGNN and demonstrate its ability to avoid the three inherent problems in traditional GNNs, i.e., over-smoothing, poor robustness, and overfitting. In experiments with the node classification task, CustomGNN achieves state-of-the-art accuracies on three standard graph datasets and four large graph datasets. The source code of the proposed CustomGNN is available at \url{https://github.com/cjpcool/CustomGNN}.

cs.LG↗

arXiv2024

Homophily-Related: Adaptive Hybrid Graph Filter for Multi-View Graph Clustering

Recently there is a growing focus on graph data, and multi-view graph clustering has become a popular area of research interest. Most of the existing methods are only applicable to homophilous graphs, yet the extensive real-world graph data can hardly fulfill the homophily assumption, where the connected nodes tend to belong to the same class. Several studies have pointed out that the poor performance on heterophilous graphs is actually due to the fact that conventional graph neural networks (GNNs), which are essentially low-pass filters, discard information other than the low-frequency information on the graph. Nevertheless, on certain graphs, particularly heterophilous ones, neglecting high-frequency information and focusing solely on low-frequency information impedes the learning of node representations. To break this limitation, our motivation is to perform graph filtering that is closely related to the homophily degree of the given graph, with the aim of fully leveraging both low-frequency and high-frequency signals to learn distinguishable node embedding. In this work, we propose Adaptive Hybrid Graph Filter for Multi-View Graph Clustering (AHGFC). Specifically, a graph joint process and graph joint aggregation matrix are first designed by using the intrinsic node features and adjacency relationship, which makes the low and high-frequency signals on the graph more distinguishable. Then we design an adaptive hybrid graph filter that is related to the homophily degree, which learns the node embedding based on the graph joint aggregation matrix. After that, the node embedding of each view is weighted and fused into a consensus embedding for the downstream task. Experimental results show that our proposed model performs well on six datasets containing homophilous and heterophilous graphs.

cs.LG↗