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Synthesis of functional nanostructures with the least number of tests is paramount towards the propelling materials development. However, the synthesis method containing multivariable leads to high uncertainty, exhaustive attempts, and exorbitant manpower costs. Machine learning (ML) burgeons and provokes an interest in rationally designing and synthesizing materials. Here, we collect the dataset of nano-functional materials carbon dots (CDs) on synthetic parameters and optical properties. ML is applied to assist the synthesis process to enhance photoluminescence quantum yield (QY) by building the methodology named active adaptive method (AAM), including the model selection, max points screen, and experimental verification. An interactive iteration strategy is the first time considered in AAM with the constant acquisition of the furnished data by itself to perfect the model. CDs exhibit a strong red emission with QY up to 23.3% and enhancement of around 200% compared with the pristine value obtained through the AAM guidance. Furthermore, the guided CDs are applied as metal ions probes for Co2+ and Fe3+, with a concentration range of 0–120 and 0–150 μM, and their detection limits are 1.17 and 0.06 μM. Moreover, we also apply CDs for dental diagnosis and treatment using excellent optical ability. It can effectively detect early caries and treat mineralization combined with gel. The study shows that the error of experiment verification gradually decreases and QY improves double with the effective feedback loops by AAM, suggesting the great potential of utilizing ML to guide the synthesis of novel materials. Finally, the code is open-source and provided to be referenced for further investigation on the novel inorganic material prediction.
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