ECBind tokenizes electron cloud densities via quantized embeddings and improves protein-ligand binding affinity prediction, especially per-structure correlations on MISATO.
Are high-degree representations really unnecessary in equivariant graph neural networks? In The Thirty-eighth Annual Conference on Neural Information Processing Systems, 2024
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Tokenizing Electron Cloud in Protein-Ligand Interaction Learning
ECBind tokenizes electron cloud densities via quantized embeddings and improves protein-ligand binding affinity prediction, especially per-structure correlations on MISATO.