As shown in Fig.1, SDCGNN dk leverages the Voronoi algorithm to decompose complex crystal space into two distinct substructures: crystal geometry (CG) and interstitial network (IN), thereby ...
Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs
Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have used ...
The 2024 Nobel Prize in Chemistry was recently granted to David Baker, Demis Hassabis and John M. Jumper, renowned for their pioneering works in protein design. In addition, Nature has recently ...
High sparse Knowledge Graph is a key challenge to solve the Knowledge Graph Completion task. Due to the sparsity of the KGs, there are not enough first-order neighbors to learn the features of ...
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