108 citations · 138 across the 9 of their papers we have counts for
9 papers
Accurate, Interdisciplinary and Transparent Structure-property Understanding with Deep Native Structural Reasoning
Chen Tang, Yizhou Wang, Jianyu Wu +26
Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and pe…
MatterSim-MT: A multi-task foundation model for in silico materials characterization
Han Yang, Xixian Liu, Chenxi Hu +25
Accurate property characterization is a major bottleneck in materials design. While first-principles methods and task-specific machine-learning models have driven important progres…
A Survey of Scientific Large Language Models: From Data Foundations to Agent Frontiers
Ming Hu, Chenglong Ma, Wei Li +117
Scientific Large Language Models (Sci-LLMs) are transforming how knowledge is represented, integrated, and applied in scientific research, yet their progress is shaped by the compl…
Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning
Jielan Li, Zekun Chen, Qian Wang +21
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…
Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
Yingce Xia, Peiran Jin, Shufang Xie +43
Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspire…
MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures
Han Yang, Chenxi Hu, Yichi Zhou +19
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 p…
Overcoming the Size Limit of First Principles Molecular Dynamics Simulations with an In-Distribution Substructure Embedding Active Learner
Lingyu Kong, Jielan Li, Lixin Sun +7
Large-scale first principles molecular dynamics are crucial for simulating complex processes in chemical, biomedical, and materials sciences. However, the unfavorable time complexi…
Complex-valued K-means clustering of interpolative separable density fitting algorithm for large-scale hybrid functional enabled \textit{ab initio} molecular dynamics simulations within plane waves
Shizhe Jiao, Jielan Li, Xinming Qin +3
K-means clustering, as a classic unsupervised machine learning algorithm, is the key step to select the interpolation sampling points in interpolative separable density fitting (IS…
KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
Shizhe Jiao, Zhenlin Zhang, Kai Wu +12
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design fea…