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7 results in Authors: Ning Ye

Theoretical and Computational Chemistry

Working Paper

Autonomous Carcinogenic Potency Categorization Approach for Nitrosamine Drug Substance-related Impurities

Jiazhou Zhu, Yang Qu, Ning Ye

Version 1 posted 22 September 2023

1,031

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Organic Chemistry

Working Paper

Accelerated end-to-end chemical synthesis development with large language models

Yixiang Ruan, Chenyin Lu, Ning Xu, Jian Zhang, Jun Xuan, Jianzhang Pan, Qun Fang, Hanyu Gao, Xiaodong Shen, Ning Ye, Qiang Zhang, Yiming Mo

Version 1 posted 08 May 2024

704

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Citations

Physical Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

Wenxin Hu, Pengfei Li, Jia-Ning Wang, Yuanfei Xue, Yan Mo, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei

Version 1 posted 29 July 2020

294

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Organic Chemistry

Working Paper

Foldamer-Based Ultrapermeable and Highly Selective Artificial Water Channels that Exclude Protons

Arundhati Roy, Jie Shen, Himanshu Joshi, Woochul Song, Yu-Ming Tu, Ratul Chowdhury, Ye Ruijuan, Ning Li, Changliang Ren, Manish Kumar, Aleksei Aksimentiev, Huaqiang Zeng

Version 2 posted 09 April 2021

1,063

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Theoretical and Computational Chemistry

Working Paper

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li, Xiaoliang Pan, Yan Mo, Yihan Shao, Lu Wang, Ye Mei

Version 1 posted 02 August 2021

314

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Physical Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM

Jia-Ning Wang, Wei Liu, Pengfei Li, Yan Mo, Wenxin Hu, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei

Version 3 posted 03 February 2021

702

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Theoretical and Computational Chemistry

Working Paper

The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models

Xiaoliang Pan, Ryan Snyder, Jia-Ning Wang, Chance Lander, Carly Wickizer, Richard Van, Andrew Chesney, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao

Version 1 posted 25 August 2023

569

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7 results in Ning Ye in Authors: Ning Ye

Autonomous Carcinogenic Potency Categorization Approach for Nitrosamine Drug Substance-related Impurities

Accelerated end-to-end chemical synthesis development with large language models

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

Foldamer-Based Ultrapermeable and Highly Selective Artificial Water Channels that Exclude Protons

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference-Potential. 4. Adaptive QM/MM

The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models

7 results in Authors: Ning Ye