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08/30/2023
RetroBridge: Modeling Retrosynthesis with Markov Bridges
Retrosynthesis planning is a fundamental challenge in chemistry which ai...
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10/24/2022
Structure-based Drug Design with Equivariant Diffusion Models
Structure-based drug design (SBDD) aims to design small-molecule ligands...
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10/11/2022
Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design
Fragment-based drug discovery has been an effective paradigm in early-st...
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07/26/2021
6DCNN with roto-translational convolution filters for volumetric data processing
In this work, we introduce 6D Convolutional Neural Network (6DCNN) desig...
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11/16/2020