41 citations · 106 across the 22 of their papers we have counts for
24 papers
MASON: Materials Atomistic Structure builder Operated in Natural language
Xinyue Zhang, Jixiang Li, Bin Shao +3
Building reliable atomistic models is a critical and often challenging step in first-principles calculations. Although large language model agents can assist with structure generat…
ZGCM-1: A Fully Open and Extremely Efficient Foundation Model for Math and Agentic Search
Jiyan He, Guang Liang, Hao Liu +19
In this work, we present ZGCM-1, a fully open 7B dense foundation model trained from scratch with extreme data, system, and algorithmic efficiency. ZGCM-1 is founded on a core prem…
Fine-Tuning Small Language Models for Reliable VASP INCAR Generation
Xinyue Zhang, Jixiang Li, Bin Shao +3
Language models can prepare VASP INCAR files from natural-language requests, but so far only large proprietary cloud models come close to handling the tightly coupled, physics-sens…
INCARBench: A Benchmark for Scientific Configuration in VASP INCAR by Large Language Models
Bin Shao, Jixiang Li, Xinyue Zhang +3
Large language models (LLMs) are increasingly being integrated into first-principles computational workflows, yet their ability to configure scientific calculations remains poorly…
Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication
Xinran Wei, Yan Pan, Fusong Ju +8
Locality-driven integration is a pervasive computational pattern in quantum chemistry, arising whenever spatially localized basis functions interact through numerical quadrature or…
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems
Yunyang Li, Zaishuo Xia, Lin Huang +8
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltoni…