Publication
Title
Molecule auto-correction to facilitate molecular design
Author
Abstract
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.
Language
English
Source (journal)
Journal of computer-aided molecular design. - Leiden
Journal of Computer-Aided Molecular Design
Publication
Leiden : 2024
ISSN
0920-654X
DOI
10.1007/S10822-024-00549-1
Volume/pages
38 :1 (2024) , p. 1-18
Article Reference
10
ISI
001163096200001
Pubmed ID
38363377
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identifier
Creation 16.02.2024
Last edited 11.04.2024
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