Publications (13)
Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms using Molecular Configuration Transformer
Sihao Yuan, Xu Han, Jun Zhang +5
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transitio…
From Question Answering to Task Completion: A Survey on Agent System and Harness Design
Jianyuan Guo, Zhiwei Hao, Chengcheng Wang +14
LLM-based agents mark a shift from passive question answering to active task completion: they perceive environments, invoke tools, maintain state, and act over extended horizons. A…
Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
Zhichen Pu, Xiaojie Wu, Yuanheng Wang +5
Calculating excited-state gradients and derivative couplings using time-dependent density functional theory (TDDFT) remains a computationally demanding task. An efficient variant,…
RoRA: Role-Oriented Regional Allocation for Visual Token Pruning in MLLMs
Qiyanhui Lu, Han Wu, Rongjian Xu +6
Multimodal large language models (MLLMs) encode images as long visual token sequences, making prefilling and KV-cache storage expensive. Existing training-free pruning methods sele…
Carrier doping of BiSe surface by chemical adsorption -- a DFT study
Cheng Fan, Kazuyuki Sakamoto, Peter Krüger
BiSe is one of the most promising topological insulators, but it suffers from intrinsic n-doping due to Se-vacancies, which shifts the Fermi level into the bulk conduction…
Performing Path Integral Molecular Dynamics Using Artificial Intelligence Enhanced Molecular Simulation Framework
Cheng Fan, Maodong Li, Sihao Yuan +4
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular…