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Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization
3个月前
已关闭
When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties?
10个月前
已完结
Inverse molecular design using machine learning: Generative models for matter engineering
11个月前
已完结
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
1年前
已完结
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