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Found 4 papers, 4 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.
GAUCHE: A Library for Gaussian Processes in Chemistry
By defining such kernels in GAUCHE, we seek to open the door to powerful tools for uncertainty quantification and Bayesian optimisation in chemistry.
Structure-based Drug Design with Equivariant Diffusion Models
Here we show how a single pre-trained diffusion model can be applied to a broader range of problems, such as off-the-shelf property optimization, explicit negative design, and partial molecular design with inpainting.
Protein Representation Learning by Geometric Structure Pretraining
Despite the effectiveness of sequence-based approaches, the power of pretraining on known protein structures, which are available in smaller numbers only, has not been explored for protein property prediction, though protein structures are known to be determinants of protein function.
