2 papers
cs.LG2024
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning
Tianlang Chen, Shengjie Luo, Di He +3
Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is govern…
cs.LG2024
Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Products
Shengjie Luo, Tianlang Chen, Aditi S. Krishnapriyan
Developing equivariant neural networks for the E(3) group plays an important role in modeling 3D data across real-world applications. Enforcing this equivariance primarily involves…