In this paper, the approach of multi-instance learning is used for modeling the biological properties of molecules. We have proposed two approaches for the implementation of multi-instance learning. Both approaches are based on the idea of representing the features describing the molecule as a one vector, which is produced from different representations (instances) of the molecule. Models based on the approach of multi-instance learning were compared with classical modeling methods. Also, it is shown that in some cases, the approach of multi-instance learning allows to achieve greater accuracy in predicting the properties of molecules.
CITATION STYLE
Zankov, D. V., Shevelev, M. D., Nikonenko, A. V., Polishchuk, P. G., Rakhimbekova, A. I., & Madzhidov, T. I. (2020). Multi-instance learning for structure-activity modeling for molecular properties. In Communications in Computer and Information Science (Vol. 1086CCIS, pp. 62–71). Springer. https://doi.org/10.1007/978-3-030-39575-9_7
Mendeley helps you to discover research relevant for your work.