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Found 4 papers, 2 papers with code
Structure-based drug design by denoising voxel grids
We present VoxBind, a new score-based generative model for 3D molecules conditioned on protein structures.
3D molecule generation by denoising voxel grids
We propose a new score-based approach to generate 3D molecules represented as atomic densities on regular grids.
Adaptive Pseudo-labeling for Quantum Calculations
Machine learning models have recently shown promise in predicting molecular quantum chemical properties.
Black Box Recursive Translations for Molecular Optimization
We call this method Black Box Recursive Translation (BBRT), a new inference method for molecular property optimization.
Ranked #1 on
Molecular Graph Generation
on ZINC
(QED Top-3 metric)
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