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cs.LG2026★ 1 cited
A Pre-trained Reaction Embedding Descriptor Capturing Bond Transformation Patterns
Weiqi Liu, Fenglei Cao, Yuan Qi +1
With the rise of data-driven reaction prediction models, effective reaction descriptors are crucial for bridging the gap between real-world chemistry and digital representations. H…
cs.LG2025★ 1 cited
Equivariant Spherical Transformer for Efficient Molecular Modeling
Junyi An, Xinyu Lu, Chao Qu +6
Equivariant Graph Neural Networks (GNNs) have significantly advanced the modeling of 3D molecular structure by leveraging group representations. However, their message passing, hea…