arXiv subjects

Guanzhi Li

Publications and source records attributed to Guanzhi Li.

5 recordsLinked to original sources

arXiv2026

Machine Learning Accelerated SSNEB for Efficient Minimum Energy Pathway Calculations

Metastable states and their minimum energy pathways (MEPs) are central to understanding transformations and phase stability in complex materials, yet mapping transition pathways between competing states remains computationally demanding and experimentally challenging. Here, we introduce a hybrid solid-state nudged elastic band (SSNEB) framework that integrates two pretrained machine learning models, EquiformerV2 (eqV2) and the equivariant Smooth Energy Network (eSEN), with DFT for energy, force, and stress evaluations. Applied to three solid-state systems, CsPbI$_3$, GaN, and TiO$_2$, our framework achieves up to a 7-fold speedup while converging to the same pathways predicted by first-principles calculations. Moreover, the hybrid SSNEB framework enables systematic benchmarking of existing ML models, providing both efficiency and reliability for predicting MEPs across various materials.

cond-mat.mtrl-sci↗

arXiv2026

MatterSim-MT: A multi-task foundation model for in silico materials characterization

Accurate property characterization is a major bottleneck in materials design. While first-principles methods and task-specific machine-learning models have driven important progress, they remain fundamentally limited in scalability and generalizability across the vast space of structures and properties relevant to real-world materials design. We present MatterSim-MT, a multi-task foundation model for in silico materials simulation and property characterization. The model is pretrained on over 35 million first-principles-labeled structures covering 89 elements, temperatures up to 5000 K and pressures up to 1000 GPa, and is fine-tuned on various properties including Bader charges, magnetic moments, Born effective charges, and dielectric matrices. Out of the box, MatterSim-MT not only serves as a foundation model for predicting material structure, dynamics and thermodynamics, its multi-task architecture also enables a wide range of complex simulations that cannot be captured by potential energy surfaces alone. For example, we demonstrate pressure-dependent LO-TO phonon splitting in SiC with close agreement with experiment, electric hysteresis in ferroelectric BaTiO3, and the cationic-to-anionic redox transition during delithiation of a Li-rich cathode material. Finally, we show that MatterSim-MT scales well with more data and parameters, can be efficiently fine-tuned to higher levels of theory, and can be efficiently extended to new systems via active learning. Overall, we believe this approach provides a scalable route to accurate in silico materials characterization.

cond-mat.mtrl-sci↗

arXiv2026

ShapeCond: Fast Shapelet-Guided Dataset Condensation for Time Series Classification

Time series data supports many domains (e.g., finance and climate science), but its rapid growth strains storage and computation. Dataset condensation can alleviate this by synthesizing a compact training set that preserves key information. Yet most condensation methods are image-centric and often fail on time series because they miss time-series-specific temporal structure, especially local discriminative motifs such as shapelets. In this work, we propose ShapeCond, a novel and efficient condensation framework for time series classification that leverages shapelet-based dataset knowledge via a shapelet-guided optimization strategy. Our shapelet-assisted synthesis cost is independent of sequence length: longer series yield larger speedups in synthesis (e.g., 29$\times$ faster over prior state-of-the-art method CondTSC for time-series condensation, and up to 10,000$\times$ over naively using shapelets on the Sleep dataset with 3,000 timesteps). By explicitly preserving critical local patterns, ShapeCond improves downstream accuracy and consistently outperforms all prior state-of-the-art time series dataset condensation methods across extensive experiments. Code is available at https://github.com/lunaaa95/ShapeCond.

cs.LG↗

arXiv2025

Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning

Heat transfer is a fundamental property of matter. Research spanning decades has attempted to discover materials with exceptional thermal conductivity, yet the upper limit remains unknown. Using deep learning accelerated crystal structure prediction and first-principles calculation, we systematically explore the thermal conductivity landscape of inorganic crystals. We brute-force over half a million ordered crystalline structures, encompassing an extensive coverage of local energy minima in binary compounds with up to four atoms per primitive cell. We confirm diamond sets the upper bound of thermal conductivity within our search space, very likely also among all stable crystalline solids at ambient conditions. We also identify over 20 novel crystals surpassing silicon in thermal conductivity, validated by density functional theory. These include a semiconductor TaN with ultrahigh thermal conductivity (~900 $\mathrm{W\cdot m^{-1}\cdot K^{-1}}$), and metallic compounds such as MnV that exhibit high lattice and electronic thermal conductivity simultaneously, a distinctive feature not observed before. These results as well as the deep learning-driven screening method, redefine the landscape of thermal transport and establish a large open-access database for future materials discovery.

cond-mat.mtrl-sci↗

arXiv2024

MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures

Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary material candidates and forecasting their properties. We present MatterSim, a deep learning model actively learned from large-scale first-principles computations, for efficient atomistic simulations at first-principles level and accurate prediction of broad material properties across the periodic table, spanning temperatures from 0 to 5000 K and pressures up to 1000 GPa. Out-of-the-box, the model serves as a machine learning force field, and shows remarkable capabilities not only in predicting ground-state material structures and energetics, but also in simulating their behavior under realistic temperatures and pressures, signifying an up to ten-fold enhancement in precision compared to the prior best-in-class. This enables MatterSim to compute materials' lattice dynamics, mechanical and thermodynamic properties, and beyond, to an accuracy comparable with first-principles methods. Specifically, MatterSim predicts Gibbs free energies for a wide range of inorganic solids with near-first-principles accuracy and achieves a 15 meV/atom resolution for temperatures up to 1000K compared with experiments. This opens an opportunity to predict experimental phase diagrams of materials at minimal computational cost. Moreover, MatterSim also serves as a platform for continuous learning and customization by integrating domain-specific data. The model can be fine-tuned for atomistic simulations at a desired level of theory or for direct structure-to-property predictions, achieving high data efficiency with a reduction in data requirements by up to 97%.

cond-mat.mtrl-sci↗