arXiv subjects

Yijing Zuo

Publications and source records attributed to Yijing Zuo.

4 recordsLinked to original sources

arXiv2026

QuantumMind: Constraint-Grounded Agentic Reasoning for Speedup Analysis in Quantum Computing

Identifying a meaningful quantum speedup requires more than matching a classical problem to a familiar quantum primitive: the claim must preserve the task, respect access and output models, expose required promises, and remain within a defensible complexity scope. We present QuantumMind, an auditable agentic workflow for generating and conservatively screening quantum-acceleration hypotheses. A fixed sequence of typed, role-specialized actions formalizes the public task, analyzes structure and classical bottlenecks, matches a source-linked registry of quantum primitives and barriers, and constructs a scoped candidate scheme. A deterministic ten-check validator assigns the authoritative verdict; completed states are compiled into a Quantum Acceleration Evidence Graph and passed through a downward-only research screen that cannot strengthen the decision. We evaluate QuantumMind against seven task-adapted prompting and agentic controls on 582 identical open-discovery tasks. Under the frozen Open-Discovery Score (ODS), QuantumMind obtains 53.1 mean ODS, exceeding the strongest baseline by 17.3 points (48.2% relative), and wins 355 of 582 paired tasks against that baseline. It passes the graph audit on 99.8% of tasks, compared with 43.6% for the strongest baseline, and ranks first in all seven task families. The results indicate that typed state transitions and deterministic evidence control contribute beyond fluent generation alone.

cs.AI↗

arXiv2025

Learning Thermoelectric Transport from Crystal Structures via Multiscale Graph Neural Network

Graph neural networks (GNNs) are designed to extract latent patterns from graph-structured data, making them particularly well suited for crystal representation learning. Here, we propose a GNN model tailored for estimating electronic transport coefficients in inorganic thermoelectric crystals. The model encodes crystal structures and physicochemical properties in a multiscale manner, encompassing global, atomic, bond, and angular levels. It achieves state-of-the-art performance on benchmark datasets with remarkable extrapolative capability. By combining the proposed GNN with \textit{ab initio} calculations, we successfully identify compounds exhibiting outstanding electronic transport properties and further perform interpretability analyses from both global and atomic perspectives, tracing the origins of their distinct transport behaviors. Interestingly, the decision process of the model naturally reveals underlying physical patterns, offering new insights into computer-assisted materials design.

cond-mat.mtrl-sci↗

arXiv2024

Accelerating the Discovery of Materials with Expected Thermal Conductivity via a Synergistic Strategy of DFT and Interpretable Deep Learning

Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as Density Functional Theory (DFT) and Molecular Dynamics (MD), are resource-intensive, limiting their applicability for high-throughput LTC prediction. While AI-driven approaches have made significant strides in material science, the trade-off between accuracy and interpretability remains a major bottleneck. In this study, we introduce an interpretable deep learning framework that enables rapid and accurate LTC prediction, effectively bridging the gap between interpretability and precision. Leveraging this framework, we identify and validate four promising thermal conductors/insulators using DFT and MD. Moreover, by combining sensitivity analysis with DFT calculations, we uncover novel insights into phonon thermal transport mechanisms, providing a deeper understanding of the underlying physics. This work not only accelerates the discovery of thermal materials but also sets a new benchmark for interpretable AI in material science.

cond-mat.mtrl-sci↗

arXiv2024

Orientation-dependent surface radiation damage in $\beta$-Ga2O3 explored by multiscale atomic simulations

Ultrawide bandgap semiconductor $\beta$-Ga2O3 holds extensive potential for applications in high-radiation environments. One of the primary challenges in its practical application is unveiling the mechanisms of surface irradiation damage under extreme conditions. In this study, we investigate the orientation-dependent mechanisms of radiation damage on four experimentally relevant $\beta$-Ga2O3 surface facets, namely, (100), (010), (001), and (-201), at various temperatures. We employ a multiscale atomic simulation approach, combining machine-learning-driven molecular dynamics (ML-MD) simulations and density functional theory (DFT) calculations. The results reveal that Ga vacancies and O interstitials are the predominant defects across all four surfaces, with the formation of many antisite defects Ga_O and few O_Ga observed. Among the two Ga sites and three O sites, the vacancy found in the O2 site is dominant, while the interstitials at the Ga1 and O1 sites are more significant. Interestingly, the (010) surface exhibits the lowest defect density, owing to its more profound channeling effect leading to a broader spread of defects. The influence of temperature on surface irradiation damage of $\beta$-Ga2O3 should be evaluated based on the unique crystal surface characteristics. Moreover, the formation energy and defect concentration calculated by DFT corroborate the results of the MD simulations. Comprehending surface radiation damage at the atomic level is crucial for assessing the radiation tolerance and predicting the performance changes of $\beta$-Ga2O3-based device in high-radiation environments.

cond-mat.mtrl-sci↗