Mathematical Invariant-Enabled Topological Neural Networks for Molecular and Materials Property Prediction
Existing molecular and materials learning approaches often rely on a limited set of structural representations, which may capture only selected aspects of complex three-dimensional structure. Here, we introduce mathematical invariant-enabled topological neural networks (MITNNs), a framework that represents complex stru...
Yi-Ming Ren, Xiang Liu, Mustafa Hajij et al.
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