Journal
ADVANCED THEORY AND SIMULATIONS
Volume 3, Issue 10, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adts.202000148
Keywords
ESOL; machine learning; solubility; transfer learning
Categories
Funding
- Excellence Initiative by the German federal government to promote science and research at German universities [EXC 2186]
- Excellence Initiative by the German state government to promote science and research at German universities [EXC 2186]
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Images of molecules are widely used to predict molecule properties in teaching and chemical research. A trained chemist can easily derive molecule properties by analyzing its structure and evaluate its functional groups. To predict, for example, the water solubility of an organic compound a chemist would intuitively count the number of polar groups, consider the size of the molecule, and estimate the water/molecule interaction by counting the number of H-bond donors and acceptors. Therefore, 2D molecule representations and their directly accessible features should provide enough information to predict the molecule's structure-dependent properties. To support this thesis, different image-based machine learning approaches as dense neural networks, convolutional neural networks, clustering, data augmentation, and transfer learning are compared and evaluated in this work. The influence of the image size as well as the network size is discussed. Finally, a simple yet effective dense neural network trained on expert preselected, visually accessible features, is presented and its efficiency and comparability to other more complex methods are demonstrated.
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