1 citations · 2 across the 3 of their papers we have counts for
4 papers
GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules
Zehao Zhou, Xiaojie Wu, Yanheng Li +5
We introduce a GPU-accelerated implementation of time-dependent density functional theory with the minimal auxiliary basis approach (TDDFT-risp) in GPU4PySCF, together with large s…
Multi-objective fluorescent molecule design with a data-physics dual-driven generative framework
Yanheng Li, Zhichen Pu, Lijiang Yang +2
Designing fluorescent small molecules with tailored optical and physicochemical properties requires navigating vast, underexplored chemical space while satisfying multiple objectiv…
Large Language Models as AI Agents for Digital Atoms and Molecules: Catalyzing a New Era in Computational Biophysics
Yijie Xia, Xiaohan Lin, Zicheng Ma +9
In computational biophysics, where molecular data is expanding rapidly and system complexity is increasing exponentially, large language models (LLMs) and agent-based systems are f…
ProtTeX: Structure-In-Context Reasoning and Editing of Proteins with Large Language Models
Zicheng Ma, Chuanliu Fan, Zhicong Wang +7
Large language models have made remarkable progress in the field of molecular science, particularly in understanding and generating functional small molecules. This success is larg…