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Search results for drug discovery geometric deep learning

drug-discovery x

geometric-deep-learning x

9 search results found

Graphein ⭐ 932

Protein Graph Library

Chemicalx ⭐ 657

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

Dgl Lifesci ⭐ 558

Python package for graph neural networks in chemistry and biology

Awesome Molecular Docking ⭐ 85

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"

Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

Geometric Latent Diffusion Models for 3D Molecule Generation

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

Diffusion Hopping ⭐ 9

DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping

1-9 of 9 search results

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