Search Results for author:
Found 4 papers, 3 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.
A COLD Approach to Generating Optimal Samples
Carrying out global optimisation is difficult as optimisers are likely to follow gradients into regions of the latent space that the model has not been exposed to during training; samples generated from these regions are likely to be too dissimilar to the training data to be useful.
Molecular geometry prediction using a deep generative graph neural network
Conventional conformation generation methods minimize hand-designed molecular force field energy functions that are often not well correlated with the true energy function of a molecule observed in nature.
