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Found 5 papers, 4 papers with code
RetroBridge: Modeling Retrosynthesis with Markov Bridges
Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule.
Structure-based Drug Design with Equivariant Diffusion Models
Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets.
Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design
Additionally, the model automatically determines the number of atoms in the linker and its attachment points to the input fragments.
6DCNN with roto-translational convolution filters for volumetric data processing
In this work, we introduce 6D Convolutional Neural Network (6DCNN) designed to tackle the problem of detecting relative positions and orientations of local patterns when processing three-dimensional volumetric data.
Spherical convolutions on molecular graphs for protein model quality assessment
Within the framework of the protein model quality assessment problem, we demonstrate that the proposed spherical convolution method significantly improves the quality of model assessment compared to the standard message-passing approach.
Ranked #1 on
Protein Fold Quality Estimation
on CASP13 MQA
(Pearson Correlation Global metric)
Protein Folding Quality Prediction
Protein Fold Quality Estimation
