torchdrug
importedtherapeutics/torchdrug
A powerful and flexible machine learning platform for drug discovery
Machine-generated from the listed sources and not yet reviewed by a human.
- Category
- Therapeutics
- Subcategory
- unknown
- License
- Apache-2.0(osi)
- Status
- dormant
- Maturity
- deployed
- Organization
- DeepGraphLearning
- Country
- unknown
- Homepage
- torchdrug.ai/
- Repository
- github.com/DeepGraphLearning/torchdrug
- Documentation
- unknown
- Tags
- deep-learning · drug-discovery · graph-neural-networks · pytorch
- Regulatory
- unknown
Top contributors by commit count, from the project’s public repository. Avatars are served by their origin, not stored here. To be removed from this list, open an issue.
Computed from shared tags, weighted so a rare tag counts for more than a common one. These are suggestions, not curated relationships.
- ShapePharm3Ddrug-discovery · graph-neural-networks · pytorch
3D pharmacophore-conditioned molecular diffusion with an E(3)-equivariant EGNN backbone. Generates shape-complementary, drug-like molecules conditioned on pharmacophore point clouds and PMI/SSD…
- pocket-cfdmdrug-discovery · graph-neural-networks · pytorch
Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
- BBARdrug-discovery · graph-neural-networks
Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
- BindingAffinitydrug-discovery · graph-neural-networks
Exploring deep learning for predicting the binding affinity between a small molecule (i.e. a drug) and a protein.
- CIGAdrug-discovery · graph-neural-networks
[NeurIPS 2022] Learning Causally Invariant Representations for Out-of-Distribution Generalization on Graphs
- DeNSdrug-discovery · graph-neural-networks
[TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
- api.github.com/repos/DeepGraphLearning/torchdrugretrieved 2026-08-05 · via github-api
Machine-imported from GitHub search. Last push 2024-08-12, 1587 stars, license reported as Apache-2.0. Category and schematic were assigned by keyword heuristics and are unreviewed.
Not yet verified by a human. Correct this record →
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