Abstract:Chemists have been pursuing the general mathematical laws to explain and predict
molecular properties for a long time. However, most of the traditional quantitative
structure-activity relationship (QSAR) models have limited application domains, e.g.,
they tend to have poor generalization performance when applied to molecules with
parent structures different from those of the trained molecules. This paper attempts to
develop a new QSAR method that could theoretically predict various properties of
molecules with… Show more
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