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Masked graph modeling for molecule generation
De novo, in-silico design of molecules is a challenging problem with applications in drug discovery and material design. We introduce a masked graph model, which learns a distribution over graphs by capturing conditional distributions over unobserved nodes (atoms) and edges (bonds) given observed on...
Uloženo v:
| Vydáno v: | Nat Commun |
|---|---|
| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Nature Publishing Group UK
2021
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8155025/ https://ncbi.nlm.nih.gov/pubmed/34039973 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-021-23415-2 |
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