研究论文
Electron flow matching for generative reaction mechanism prediction
Joonyoung F. Joung, Mun Hong Fong, Nicholas Casetti, Jordan P. Liles, Ne S. Dassanayake, Connor W. Coley
Kookmin University Massachusetts Institute of Technology IIT@MIT
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学术脉络
学科主题
材料 / 化学Machine Learning in Materials Science
Electrocatalysts for Energy Conversion · Advanced Chemical Physics Studies
参考文献 46
Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
被引 226Yury V. Suleimanov, William H. Green · Journal of Chemical Theory and Computation · 2015
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
被引 17,762R. Krishnan, J. Stephen Binkley, Rolf Seeger · The Journal of Chemical Physics · 1980
Learning to Predict Chemical Reactions
被引 211Matthew A. Kayala, Chloé‐Agathe Azencott, Jonathan H. Chen · Journal of Chemical Information and Modeling · 2011
此处列出前 3 条
引用本文 31
A multimodal robotic platform for multi-element electrocatalyst discovery
被引 65Zhen Zhang, Zhichu Ren, Chia-Wei Hsu · Nature · 2025
Accelerating single-atom ORR catalyst discovery through theory and machine learning: a critical review
被引 9Anuj Kumar, Parth Bishnoi, Akshay Parmar · Coordination Chemistry Reviews · 2026
NMR-Solver: automated structure elucidation via large-scale spectral matching and physics-guided fragment optimization
被引 5Yongqi Jin, Jun-Jie Wang, Fanjie Xu · Nature Communications · 2026
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