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Molecule auto-correction to facilitate molecular design.

Alan KerstjensHans De Winter
Published in: Journal of computer-aided molecular design (2024)
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.
Keyphrases
  • machine learning
  • deep learning
  • single molecule
  • neural network
  • molecular docking