Chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
| Project Name | Stars | Downloads | Repos Using This | Packages Using This | Most Recent Commit | Total Releases | Latest Release | Open Issues | License | Language |
|---|---|---|---|---|---|---|---|---|---|---|
| Chemprop | 1,405 | 3 months ago | 13 | August 01, 2023 | 61 | other | Python | |||
| Message Passing Neural Networks for Molecule Property Prediction | ||||||||||
| Dgl Lifesci | 558 |  | 4 | a year ago | 17 | December 21, 2022 | 25 | apache-2.0 | Python | |
| Python package for graph neural networks in chemistry and biology | ||||||||||
| Graphinvent | 312 | a year ago | 10 | mit | Python | |||||
| Graph neural networks for molecular design. | ||||||||||
| Tensormol | 190 | 6 years ago | 1 | November 08, 2017 | 16 | gpl-3.0 | Python | |||
| Tensorflow + Molecules = TensorMol | ||||||||||
| Gcnn_keras | 94 |  | 2 | 3 months ago | 26 | November 29, 2023 | 10 | mit | Jupyter Notebook | |
| Graph convolutions in Keras with TensorFlow, PyTorch or Jax. | ||||||||||
| Neuralogic | 84 | 4 months ago | 2 | February 23, 2022 | mit | Java | ||||
| Deep relational learning through differentiable logic programming. | ||||||||||
| Deep Drug Coder | 75 | 3 years ago | 1 | mit | Python | |||||
| A tensorflow.keras generative neural network for de novo drug design, published in Nature Machine Intelligence while working at AstraZeneca. | ||||||||||
| Simple Equivariant Gnn | 59 | 2 years ago | 2 | apache-2.0 | Python | |||||
| A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks | ||||||||||
| Drugai | 56 | 5 years ago | Python | |||||||
| Generation and Classification of Drug Like molecule usings Neural Networks | ||||||||||
| Graph Nvp | 44 | 5 years ago | 1 | mit | Python | |||||
| GraphNVP: An Invertible Flow Model for Generating Molecular Graphs | ||||||||||
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Python
Neural Network
Molecule
Chemistry
Bayesian Optimization