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40 积分 2023-11-21 加入
Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentials
16小时前
待确认
Production of Cu/Ag Porous Bimetal by the Galvanic Replacement of Dezincified Brass
1个月前
已完结
Electrochemical Reduction of Carbon Dioxide Using a Copper Rubeanate Metal Organic Framework
2个月前
已完结
Chemical reaction networks and opportunities for machine learning
6个月前
已完结
Simultaneously improving reaction coverage and computational cost in automated reaction prediction tasks
6个月前
已完结
Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity
6个月前
已完结
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
6个月前
已完结
Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation
6个月前
已完结
Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation
7个月前
已完结
A universal graph deep learning interatomic potential for the periodic table
7个月前
已完结
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