145 citations · 165 across the 8 of their papers we have counts for
3 papers · 1 filter
Beyond Atoms: Evaluating Electron Density Representation for 3D Molecular Learning
Patricia Suriana, Joshua A. Rackers, Ewa M. Nowara +3
Machine learning models for 3D molecular property prediction typically rely on atom-based representations, which may overlook subtle physical information. Electron density maps --…
Pharmacophore-based design by learning on voxel grids
Omar Mahmood, Pedro O. Pinheiro, Richard Bonneau +2
Ligand-based drug discovery (LBDD) relies on making use of known binders to a protein target to find structurally diverse molecules similarly likely to bind. This process typically…
Similarity-Quantized Relative Difference Learning for Improved Molecular Activity Prediction
Karina Zadorozhny, Kangway V. Chuang, Bharath Sathappan +3
Accurate prediction of molecular activities is crucial for efficient drug discovery, yet remains challenging due to limited and noisy datasets. We introduce Similarity-Quantized Re…