Article

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

2018-07-30

Abstract excerpt

There has been a recent surge of interest in using machine learning across chemical space in order to predict properties of molecules or design molecules and materials with desired properties. Most of this work relies on defining clever feature representations, in which the chemical graph structure is encoded in a uniform way such that predictions across chemical space can be made. In this work, we propose to...

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Literature Corpus work: 99d3eeed-c356-5ab0-8b5a-81d46652973c
DOI: 10.26434/chemrxiv.6871628.v1

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