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In Analytical chemistry

Digitalizing complex nanostructures into data structures suitable for machine learning modeling without losing nanostructure information has been a major challenge. Deep learning frameworks, particularly convolutional neural networks (CNNs), are especially adept at handling multidimensional and complex inputs. In this study, CNNs were applied for modeling of nanoparticle activities exclusively from nanostructures. The nanostructures were represented by virtual molecular projections, a multidimensional digitalization of nanostructures, and used as input data to train CNNs. To this end, 77 nanoparticles with various activity and/or physicochemical property results were used for modeling. The resulting CNN model predictions show high correlations with the experimental results. An analysis of a trained CNN quantitatively showed neurons were able to recognize distinct nanostructure features critical to activities and physicochemical properties. This "end-to-end" deep learning approach is well-suited to digitalize complex nanostructures for data-driven machine learning modeling and can be broadly applied to rationally design nanoparticles with desired activities.

Russo Daniel P, Yan Xiliang, Shende Sunil, Huang Heng, Yan Bing, Zhu Hao

2020-Sep-24