Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Sheng Bi, Weihong Xu, Yong‐Bin Zhuang, Jiaxin Zhu et autres
0 citationsarXiv (Cornell University)
Yun‐Pei Liu
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21Publications signalées
461Citations signalées
3Affiliations récentes
Institutions déclarées
Domaines associés
Machine Learning in Materials Sciencenanoparticles nucleation surface interactionsElectrocatalysts for Energy ConversionScientific Computing and Data ManagementCatalysis and Oxidation Reactions
Publications récentes
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems
Sheng Bi, Weihong Xu, Yong-Bin Zhuang, Jiaxin Zhu et autres
0 citationsarXiv (Cornell University)
Universal Interfacial Engineering via Amorphous Inorganic Binders: Passivating Surface States and Accelerating Hole Transfer across Metal Oxide Photoanodes in Photoelectrochemical Water Oxidation
Po-Keng Hsiao, Yen‐Lun Kung, Yun‐Pei Liu, Shih-Wen Tseng et autres
1 citationThe Journal of Physical Chemistry Letters
DPDispatcher: Scalable HPC Task Scheduling for AI-Driven Science
Fengbo Yuan, Yun‐Pei Liu, Kai Cao, Jiahao Fan et autres
2 citationsJournal of Chemical Information and Modeling
Synergizing a knowledge graph and large language model for relay catalysis pathway recommendation
Feng Fu, Qingqing Li, Fangrong Wang, Jie Hu et autres
15 citationsNational Science Review
Cryogenic synthesis of crumpled graphene Spheres: Advancing scalability, stability and preserved chemical versatility
Yun‐Pei Liu, Wei-Renn Tang, Yen-Ting Liu, Yanita Devi et autres
3 citationsCarbon
DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials
Jinzhe Zeng, Duo Zhang, Anyang Peng, Xiangyu Zhang et autres
100 citationsJournal of Chemical Theory and Computation
CatFlow: An Automated Workflow for Training Machine Learning Potentials to Compute Free Energies in Dynamic Catalysis
Yun‐Pei Liu, Qiyuan Fan, Fu‐Qiang Gong, Jun Cheng
11 citationsThe Journal of Physical Chemistry C
Modeling Dynamic Catalysis at ab Initio Accuracy: The Need for Free-Energy Calculation
Qiyuan Fan, Fu‐Qiang Gong, Yun‐Pei Liu, Jun Cheng
31 citationsACS Catalysis
Frontispiece: Machine Learning Molecular Dynamics Shows Anomalous Entropic Effect on Catalysis through Surface Pre‐melting of Nanoclusters
Fu‐Qiang Gong, Yun‐Pei Liu, Ye Wang, E Weinan et autres
0 citationsAngewandte Chemie International Edition
Frontispiz: Machine Learning Molecular Dynamics Shows Anomalous Entropic Effect on Catalysis through Surface Pre‐melting of Nanoclusters
Fu‐Qiang Gong, Yun‐Pei Liu, Ye Wang, E Weinan et autres
0 citationsAngewandte Chemie
Dflow, a Python framework for constructing cloud-native AI-for-Science workflows
Xinzijian Liu, Yanbo Han, Zhuoyuan Li, Jiahao Fan et autres
3 citationsarXiv (Cornell University)
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