torchdrug
deepchem
| torchdrug | deepchem | |
|---|---|---|
| 3 | 4 | |
| 1,392 | 5,124 | |
| 0.7% | 1.8% | |
| 5.7 | 9.9 | |
| 6 months ago | 6 days ago | |
| Python | Python | |
| Apache License 2.0 | MIT License |
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
torchdrug
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Researchers Open-Source ‘TorchDrug’: A PyTorch-Based Machine Learning Platform Designed For Drug Discovery
Quick Read | Github | Blog | Colab Tutorial
- TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery
- [P] TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery
deepchem
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Query
You can see a number of splitter implementations from the DeepChem package here. The code is quite elaborate but for your case it may not need to be. Still, if you can use their package for splitting that would be easiest.
- Deepchem – Democratizing Deep-Learning for Drug Discovery
- Deepchem dataset load_tox21()
- How do I transition into bioinformatics from a senior software engineer (14 years of experience)?
What are some alternatives?
DeepRobust - A pytorch adversarial library for attack and defense methods on images and graphs
deepqmc - Deep learning quantum Monte Carlo for electrons in real space
pytorch_geometric_temporal - PyTorch Geometric Temporal: Spatiotemporal Signal Processing with Neural Machine Learning Models (CIKM 2021)
bidd-molmap - MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning
dgl - Python package built to ease deep learning on graph, on top of existing DL frameworks.
OpenWorm - Repository for the main Dockerfile with the OpenWorm software stack and project-wide issues
RecBole - A unified, comprehensive and efficient recommendation library
chemicalx - A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
pytorch_tempest - My repo for training neural nets using pytorch-lightning and hydra
SuperGluePretrainedNetwork - SuperGlue: Learning Feature Matching with Graph Neural Networks (CVPR 2020, Oral)
caer - High-performance Vision library in Python. Scale your research, not boilerplate.