molecule-generation
dgl
| molecule-generation | dgl | |
|---|---|---|
| 1 | 4 | |
| 240 | 13,018 | |
| -0.4% | 0.8% | |
| 5.6 | 9.9 | |
| 4 months ago | 5 days ago | |
| Python | Python | |
| MIT License | Apache License 2.0 |
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molecule-generation
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Microsoft AI Researchers Develop MoLeR: A Deep Learning-Based Generative Model That Enables Efficient Drug Design
Github: https://github.com/microsoft/molecule-generation
dgl
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[P] We are building a curated list of open source tooling for data-centric AI workflows, looking for contributions.
For graph embeddings, there's quite a few. I'd recommend this one, but there's also this one (disclaimer: I'm the author) or this one, more of a DGL library.
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Detecting Out-of-Distribution Datapoints via Embeddings or Predictions
For trees/graphs, you’ll want a neural net that can take these as inputs for which I’m not sure a standard library exists. One recommendation is to checkout dgl: https://github.com/dmlc/dgl
- Beyond Message Passing: A Physics-Inspired Paradigm for Graph Neural Networks
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[D] Convenient libs to use for new research project at the intersection of GNN and RL.
The best pkg for GCN - https://github.com/dmlc/dgl
What are some alternatives?
denoising-diffusion-pytorch - Implementation of Denoising Diffusion Probabilistic Model in Pytorch
pytorch_geometric - Graph Neural Network Library for PyTorch
MidiTok - MIDI / symbolic music tokenizers for Deep Learning models 🎶
pytorch_geometric_temporal - PyTorch Geometric Temporal: Spatiotemporal Signal Processing with Neural Machine Learning Models (CIKM 2021)
pytorch_geometric - Graph Neural Network Library for PyTorch [Moved to: https://github.com/pyg-team/pytorch_geometric]
torchdrug - A powerful and flexible machine learning platform for drug discovery
GRAN - Efficient Graph Generation with Graph Recurrent Attention Networks, Deep Generative Model of Graphs, Graph Neural Networks, NeurIPS 2019
spektral - Graph Neural Networks with Keras and Tensorflow 2.
deep_gcns_torch - Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
SuperGluePretrainedNetwork - SuperGlue: Learning Feature Matching with Graph Neural Networks (CVPR 2020, Oral)
deodel - A mixed attributes predictive algorithm implemented in Python.
RecBole - A unified, comprehensive and efficient recommendation library