Deep Learning Models for Colloidal Nanocrystal Synthesis

TL;DR

This paper presents a deep learning model that predicts nanocrystal size and shape from synthesis parameters, using a large dataset and advanced image analysis, to accelerate nanocrystal development.

Contribution

It introduces a novel deep learning approach that correlates synthesis parameters with nanocrystal properties, incorporating data augmentation and transfer learning techniques.

Findings

Achieved 1.39 nm MAE in size prediction

89% accuracy in shape classification

Identified key chemical influences on nanocrystal size

Abstract

Colloidal synthesis of nanocrystals usually includes complex chemical reactions and multi-step crystallization processes. Despite the great success in the past 30 years, it remains challenging to clarify the correlations between synthetic parameters of chemical reaction and physical properties of nanocrystals. Here, we developed a deep learning-based nanocrystal synthesis model that correlates synthetic parameters with the final size and shape of target nanocrystals, using a dataset of 3500 recipes covering 348 distinct nanocrystal compositions. The size and shape labels were obtained from transmission electron microscope images using a segmentation model trained with a semi-supervised algorithm on a dataset comprising 1.2 million nanocrystals. By applying the reaction intermediate-based data augmentation method and elaborated descriptors, the synthesis model was able to predict nanocrystal's size with a mean absolute error of 1.39 nm, while reaching an 89% average accuracy for shape classification. The synthesis model shows knowledge transfer capabilities across different nanocrystals with inputs of new recipes. With that, the influence of chemicals on the final size of nanocrystals was further evaluated, revealing the importance order of nanocrystal composition, precursor or ligand, and solvent. Overall, the deep learning-based nanocrystal synthesis model offers a powerful tool to expedite the development of high-quality nanocrystals.