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. Graphical abstract: (Figure presented.)
CITATION STYLE
Kerstjens, A., & De Winter, H. (2024). Molecule auto-correction to facilitate molecular design. Journal of Computer-Aided Molecular Design, 38(1). https://doi.org/10.1007/s10822-024-00549-1
Mendeley helps you to discover research relevant for your work.