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40 积分 2025-11-09 加入
Accelerating Transition State Search and Ligand Screening for Organometallic Catalysis with Reactive Machine Learning Potential
1个月前
已完结
Equivariant message passing for the prediction of tensile properties and catalytic activity
3个月前
已关闭
Isolated Carbon(I) Species Featuring a Carbone Cation Radical
8个月前
已完结
Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks
8个月前
已完结
Local environment interaction-based machine learning framework for predicting molecular adsorption energy
8个月前
已关闭
Efficient catalyst screening using graph neural networks to predict strain effects on adsorption energy
8个月前
已完结
Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks
8个月前
已完结
Collaborative neural networks-accelerated prediction of transition state energy barriers for CO catalytic oxidation
9个月前
已完结
Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks
9个月前
已完结
HEPOM: Using Graph Neural Networks for the Accelerated Predictions of Hydrolysis Free Energies in Different pH Conditions
9个月前
已完结
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