Search Results

• Unraveling Li-Ion Solvation Dynamics in Ether-Based Electrolytes via High-Throughput Molecular Dynamics Simulations and Machine Learning

  Yicheng Gong, Weiwei Xie, Jun Chen

  2025-11-17

  871 97 Pages:343-349

• Machine Learning Force Fields for Predicting Thermodynamic Properties of PA6T/6I Copolymers

  Yingwei Xie, Lele Wei, Jin Wen

  2025-09-03

  2504 369 Pages:264-273

• From Short-Sighted to Far-Sighted: A Comparative Study of Recursive Machine Learning Approaches for Open Quantum Systems

  Arif Ullah

  2025-09-03

  2472 330 Pages:209-216

• Data-Driven Versus Physics-Informed Neural Networks for Nonadiabatic Semiclassical Mapping Dynamics

  Hao Zeng, Xiang Sun

  2025-09-03

  2454 373 Pages:217-225

• Application of Modern Intelligent Algorithms in Retrosynthesis Prediction

  Jianhan Liao, Xiaoxin Shi, Ya Gao, Xingyu Wang, Tong Zhu

  2025-10-06

  3615 256 Pages:289-310

• AI4NLO: An Integrated Data Platform for Machine Learning-Driven Exploration of Inorganic Nonlinear Optical Materials

  Zhaoxi Yu, Shubo Zhang, Ding Peng, Zhan-Yun Zhang, Yue Chen, Lin Shen

  2025-09-05

  256 131 Pages:50-60 Open-access

• Therapeutic Potential and Mechanistic Insights of Sunflower Receptacles’ Essential Oil Against Gout: An In-Depth Molecular Study

  Kaiyu Wang, Xue Bai, Hengzheng Yang, Kaifeng Liu, Lu Han, Wannan Li, Weiwei Han

  2025-09-05

  244 133 Pages:1-12 Open-access

• Breathing New Life into Classical Force Fields

  Xiwen Sun, Xueguang Shao, Wensheng Cai, Haohao Fu

  2025-11-03

  1685 323 Pages:331-342

  

• Recent Progress of Machine Learning on Organic Optoelectronic Materials

  Jinglei Fu, Shichen Zhang, Xiaoyan Zheng

  2025-09-03

  2621 16 Pages:181-189

• First Principles Calculations on Atomistic Mechanisms of Surface/Interface-Induced Properties and Database Construction

  Zehai Zhang, Lei Tao, Shixuan Du

  2025-09-05

  254 137 Pages:71-80 Open-access