Search Results for author:
Found 4 papers, 3 papers with code
FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise
The FSscore showcases how human expert feedback can be utilized to optimize the assessment of synthetic feasibility for a variety of applications.
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.
Cannot find the paper you are looking for? You can
Submit a new open access paper.
