Search Results

• Machine Learning Decoherence Time Formulas with Force-Projected Kinetic Energies for Nonadiabatic Scattering Dynamics

  Cancan Shao, Rixin Xie, Lei Huang, Linjun Wang

  2026-03-07

  573 188 Pages:63–72

• 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

  2025-03-05

  7660 646 Pages:50-60 Open-access

• Benchmarking Universal Machine Learning Force Fields with Hydrogen-Bonding Cooperativity

  Xinping Feng, You Xu, Jing Huang

  2025-06-13

  5213 688 Pages:152-160 Open-access

• 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

  2803 533 Pages:343-349

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

  Yingwei Xie, Lele Wei, Jin Wen

  2025-09-03

  2971 586 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

  2946 532 Pages:209-216

• Recent Progress of Machine Learning on Organic Optoelectronic Materials

  Jinglei Fu, Shichen Zhang, Xiaoyan Zheng

  2025-09-03

  3185 419 Pages:181-189

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

  Hao Zeng, Xiang Sun

  2025-09-03

  3005 748 Pages:217-225

• Application of Modern Intelligent Algorithms in Retrosynthesis Prediction

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

  2025-10-06

  5756 839 Pages:289-310

• 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

  2025-03-05

  7786 632 Pages:1-12 Open-access

• Breathing New Life into Classical Force Fields

  Xiwen Sun, Xueguang Shao, Wensheng Cai, Haohao Fu

  2025-11-03

  3564 698 Pages:331-342

  

• Recent Progress in Autonomous Laboratories for Chemical Synthesis

  Zhenyu Jiang, Yubang Liu, Zhuofeng Ke

  2025-09-03

  3285 968 Pages:226-242

• VBData: A Valence Bond Property Dataset of Single Bonds for Organic Compounds

  Mingwei Yang, Yameng Zheng, Muhammad Shoaib, Wei Wu, Jinshuai Song

  2026-03-07

  601 187 Pages:37-43

• Optical Field Control of Ultrafast Dynamics in Complex Systems: Frontiers and Perspectives

  Luxiang Zhu, Haoyang Xu, Lei Niu, Jin Wen

  2026-02-15

  776 346 Pages:12-24

  

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

  Zehai Zhang, Lei Tao, Shixuan Du

  2025-03-05

  7667 720 Pages:71-80 Open-access