"drug discovery applications" Papers

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EquiPocket: an E(3)-Equivariant Geometric Graph Neural Network for Ligand Binding Site Prediction

yang zhang, Zhewei Wei, Ye Yuan et al.

ICML 2024poster

SALSA: Semantically-Aware Latent Space Autoencoder

Kathryn Kirchoff, Travis Maxfield, Alexander Tropsha et al.

AAAI 2024paperarXiv:2310.02744