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PDDFormer: Pairwise Distance Distribution Graph Transformer for Crystal Material Property Prediction
This dynamic behavior disrupts the underlying periodicity of the lattice, making crystal graphs based on static lattice parameters and conventional descriptors discontinuous under even slight perturbations.
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations
Therefore, it is necessary to develop a method for predicting molecular properties that effectively combines spatial structural information while maintaining the simplicity and efficiency of graph neural networks.
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