Artificial Chemist: An Autonomous Quantum Dot Synthesis Bot
Artificial Chemist: An Autonomous Quantum Dot Synthesis Bot
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DOI：
10.1002/adma.202001626
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发表时间：
2020-06-04
影响因子：
29.4
通讯作者：
Abolhasani, Milad
中科院分区：
文献类型：
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作者：
Epps, Robert W.;Bowen, Michael S.;Abolhasani, Milad
具有众多反应参数、阶段和路线的先进纳米材料的最佳合成构成了现代胶体科学最复杂的挑战之一，而目前的策略往往无法满足这些组合大系统的需求。作为回应，人工化学家提出：基于机器学习的实验选择和高效自主流动化学的集成。借助自驱动Artificial Chemist，自动合成流动中的量身定制无机钙钛矿量子点（QD），并同时调整其在目标带隙（1.9至2.9 eV）下的量子产率和组成多分散性。利用Artificial Chemist，在30小时内，在没有任何先验知识的情况下，使用少于210 mL的总起始QD溶液，并且在没有用户选择实验的情况下，获得了11种精确定制的QD合成组合物。使用从这些研究中产生的知识，人工化学家被预先训练以使用新一批前体，并进一步加速QD组合物的合成路径发现，至少两倍。知识转移策略进一步增强了流入合成的QD的光电性质（在与无先验知识实验相同的资源内），并减轻了批次间前体变化的问题，导致QD平均在其目标峰值发射能量的1 meV内。
The optimal synthesis of advanced nanomaterials with numerous reaction parameters, stages, and routes, poses one of the most complex challenges of modern colloidal science, and current strategies often fail to meet the demands of these combinatorially large systems. In response, an Artificial Chemist is presented: the integration of machine-learning-based experiment selection and high-efficiency autonomous flow chemistry. With the self-driving Artificial Chemist, made-to-measure inorganic perovskite quantum dots (QDs) in flow are autonomously synthesized, and their quantum yield and composition polydispersity at target bandgaps, spanning 1.9 to 2.9 eV, are simultaneously tuned. Utilizing the Artificial Chemist, eleven precision-tailored QD synthesis compositions are obtained without any prior knowledge, within 30 h, using less than 210 mL of total starting QD solutions, and without user selection of experiments. Using the knowledge generated from these studies, the Artificial Chemist is pre-trained to use a new batch of precursors and further accelerate the synthetic path discovery of QD compositions, by at least twofold. The knowledge-transfer strategy further enhances the optoelectronic properties of the in-flow synthesized QDs (within the same resources as the no-prior-knowledge experiments) and mitigates the issues of batch-to-batch precursor variability, resulting in QDs averaging within 1 meV from their target peak emission energy.