"molecular modeling" Papers

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Expressivity and Generalization: Fragment-Biases for Molecular GNNs

Tom Wollschläger, Niklas Kemper, Leon Hetzel et al.

ICML 2024poster

GeoMFormer: A General Architecture for Geometric Molecular Representation Learning

Tianlang Chen, Shengjie Luo, Di He et al.

ICML 2024poster