Deep learning for molecule generation with optimal properties
Organization around DeepMolGen project between The Netherlands eScience center and Van 't Hoff Institute for Molecular Sciences (HIMS) UvA.
DeepMolGen
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e3_diffusion_for_molecules
e3_diffusion_for_molecules PublicForked from luisaforozco/e3_diffusion_for_molecules
Jupyter Notebook
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DiffSBDD
DiffSBDD PublicForked from arneschneuing/DiffSBDD
A Euclidean diffusion model for structure-based drug design.
Python
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torsional-diffusion
torsional-diffusion PublicForked from gcorso/torsional-diffusion
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
Python
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cG-SchNet
cG-SchNet PublicForked from atomistic-machine-learning/cG-SchNet
cG-SchNet - a conditional generative neural network for 3d molecular structures
Python
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targetdiff
targetdiff PublicForked from guanjq/targetdiff
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
Python
Repositories
Showing 10 of 11 repositories
- cdvae Public Forked from txie-93/cdvae
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
DeepMolGen/cdvae’s past year of commit activity - DiffSBDD Public Forked from arneschneuing/DiffSBDD
A Euclidean diffusion model for structure-based drug design.
DeepMolGen/DiffSBDD’s past year of commit activity - targetdiff Public Forked from guanjq/targetdiff
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
DeepMolGen/targetdiff’s past year of commit activity - GeoLDM Public Forked from MinkaiXu/GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
DeepMolGen/GeoLDM’s past year of commit activity - torsional-diffusion Public Forked from gcorso/torsional-diffusion
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
DeepMolGen/torsional-diffusion’s past year of commit activity - DiffLinker Public Forked from igashov/DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
DeepMolGen/DiffLinker’s past year of commit activity
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