https://github.com/futianfan/dst
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
https://github.com/futianfan/dst
cheminformatics denovo-design drug-design drug-discovery graph-neural-networks molecule-gene
Last synced: 8 months ago
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(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
- Host: GitHub
- URL: https://github.com/futianfan/dst
- Owner: futianfan
- Created: 2021-06-07T18:57:28.000Z (about 5 years ago)
- Default Branch: main
- Last Pushed: 2023-07-17T16:29:00.000Z (almost 3 years ago)
- Last Synced: 2024-04-21T14:09:46.792Z (about 2 years ago)
- Topics: cheminformatics, denovo-design, drug-design, drug-discovery, graph-neural-networks, molecule-gene
- Language: Python
- Homepage: https://openreview.net/forum?id=w_drCosT76&referrer=%5BAuthor%20Console%5D(%2Fgroup%3Fid%3DICLR.cc%2F2022%2FConference%2FAuthors%23your-submissions)
- Size: 194 KB
- Stars: 26
- Watchers: 1
- Forks: 6
- Open Issues: 1