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4 results in Authors: Yangyang Gao

Materials Science

Rheological Behavior of Polymer Nanocomposites Filled with Spherical Nanoparticles: Insights from Molecular Dynamics Simulation

Haoxiang Li, Haoyu WU, Wenfeng Zhang, Xiuying Zhao, Yangyang Gao, Liqun Zhang

Version 1 posted 24 March 2021

428

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Polymer Science

Analyzing and Predicting the Viscosity of Polymer Nanocomposites in the Conditions of Temperature, Shear Rate, and Nanoparticles Loading with Molecular Dynamics Simulations and Machine Learning

Haoxiang Li, Hao Tian, Yewei Chen, Sian Xiao, Yangyang Gao, Xiuying Zhao, Liqun Zhang

Version 1 posted 13 March 2023

467

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Theoretical and Computational Chemistry

Cost-Efficient Evaluation of Molecular Generative Models' Generalizability in de. novo. Drug Design via a Double-Parameter Mathematical Framework

Jie Zhang, Zhilian Dai, Yangyang Deng, PENG GAO

Version 1 posted 02 January 2025

179

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Theoretical and Computational Chemistry

A Zero-Shot Single-point Molecule Optimization Model: Mimicking Medicinal Chemists’ Expertise

Zhilian Dai, Jie Zhang, Songyou Zhong, Jiawei Fu, Yangyang Deng, Dan Zhang, Yichao Liu, Peng Gao

Version 1 posted 02 January 2025

323

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