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Title
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Molecule auto-correction to facilitate molecular design
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Author
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Abstract
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| Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule correction algorithm that morphs invalid molecular graphs into structurally related valid analogs. The algorithm is implemented as a tree search, guided by a set of policies to minimize its cost. We showcase how the algorithm can be applied to molecular design, either as a post-processing step or as an integral part of molecule generators. |
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Language
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English
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Source (journal)
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Journal of computer-aided molecular design. - Leiden, 1987, currens
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Publication
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Leiden
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ESCOM Science Publishers
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2024
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ISSN
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0920-654X
[print]
1573-4951
[online]
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DOI
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10.1007/S10822-024-00549-1
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Volume/pages
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38
:1
(2024)
, p. 1-18
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Article Reference
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10
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ISI
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001163096200001
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Pubmed ID
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38363377
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Full text (Publisher's DOI)
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Full text (open access)
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