QUBO-inspired Molecular Fingerprint for Chemical Property Prediction

Molecular fingerprints are widely used for predicting chemical properties, and selecting appropriate fingerprints is important. We generate new fingerprints based on the assumption that a performance of prediction using a more effective fingerprint is better. We generate effective interaction finger...

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Bibliographic Details
Published in:arXiv.org 2023-03
Main Authors: Yawata, Koichiro, Osakabe, Yoshihiro, Okuyama, Takuya, Asahara, Akinori
Format: Article
Language:English
Subjects:
Chemical fingerprinting
Chemical properties
Optimization
Predictions
Online Access:Get full text
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Summary:Molecular fingerprints are widely used for predicting chemical properties, and selecting appropriate fingerprints is important. We generate new fingerprints based on the assumption that a performance of prediction using a more effective fingerprint is better. We generate effective interaction fingerprints that are the product of multiple base fingerprints. It is difficult to evaluate all combinations of interaction fingerprints because of computational limitations. Against this problem, we transform a problem of searching more effective interaction fingerprints into a quadratic unconstrained binary optimization problem. In this study, we found effective interaction fingerprints using QM9 dataset.
ISSN:2331-8422
DOI:10.48550/arxiv.2303.10179