Molecule auto-correction to facilitate molecular design

2024/02/16 by Alan Kerstjens, Hans De Winter · 1 voice · 1 citation
Computer Science · Materials Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Chemical Synthesis and Analysis

paper · pdf · doi:10.1007/s10822-024-00549-1

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.

Citations

• On a Test of Whether one of Two Random Variables is Stochastically Larger than the Other
• Comparing Individual Means in the Analysis of Variance

Cited by

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Discussions

• Molecule auto‑correction to facilitate molecular design doi.org/10.1007/s108... #compchem [bsky, 39 points, 1 comments]

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