"drug discovery applications" Papers

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3D Interaction Geometric Pre-training for Molecular Relational Learning

Namkyeong Lee, Yunhak Oh, Heewoong Noh et al.

NEURIPS 2025spotlightarXiv:2412.02957

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

yang zhang, Zhewei Wei, Ye Yuan et al.

ICML 2024arXiv:2302.12177
34
citations

SALSA: Semantically-Aware Latent Space Autoencoder

Kathryn Kirchoff, Travis Maxfield, Alexander Tropsha et al.

AAAI 2024paperarXiv:2310.02744
3
citations