Blending experimental electron density information to protein-ligand interaction
cs.LG
Submitted: 2026-10-10
Updated: 2026-10-10
Code: https://github.com/seonghyun26/CoDE
Sources
- Layer Normalization
- Channel Vision Transformers: An Image Is Worth 1 x 16 x 16 Words
- A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems
- 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction
- DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
- Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models?
- Gaussian Error Linear Units (GELUs)
- HBGSA: Hydrogen Bond Graph with Self-Attention for Drug-Target Binding Affinity Prediction
- Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning
- Tokenizing Electron Cloud in Protein-Ligand Interaction Learning
- Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching
- 3D molecule generation by denoising voxel grids
- Structure-based drug design by denoising voxel grids
- Beyond Atoms: Evaluating Electron Density Representation for 3D Molecular Learning
- ATOM3D: Tasks On Molecules in Three Dimensions
- HonestAffinity: Leak-Aware Evaluation of Protein and Pocket Priors for Binding Affinity Prediction
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