Lv11
86 积分 2023-07-27 加入
Defect graph neural networks for materials discovery in high-temperature clean-energy applications
3小时前
已完结
Accelerating multiscale modeling in heterogeneous catalysis
5个月前
已完结
TANGO: direct optimization of constrained synthesizability for generative molecular design
6个月前
已完结
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
10个月前
已完结
Chemical reaction networks and opportunities for machine learning
10个月前
已完结
Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation
10个月前
已完结
Recent advances in the application of machine-learning algorithms to predict adsorption energies
11个月前
已完结
SurFF: a foundation model for surface exposure and morphology across intermetallic crystals
11个月前
已完结
A Review of Automated Workflow Pipelines for Computational Chemists
1年前
已完结
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