Development of Collaborative Intelligence System and Application in Energy Materials

以CYTOP（循环透明光学聚合物）为例，总结了以下成果：1。提出了离子化电位（IP）作为电池性能的模拟指标，包括充电容量、长期稳定性和热稳定性。采用密度泛函理论（DFT）和可极化连续介质模型（PCM）的溶剂化校正，快速准确地计算了固态IP。计算成本比MD-DFT方法小16倍，具有相当的精度。进行了表面电位衰减测量和热刺激放电（TSD）测量，PCM-DFT IP与驻极体的性能表现出良好的一致性.采用具有DFT评价的ChemTS进行从头分子生成。统计富集分析表明，羟基（-OH）是提高驻极体性能的重要基团。在从这些分子中提取可解释的知识后，开发了一种新型驻极体CTX-A/APDEA。经实验验证，其性能上级所有商品化的驻极体.在从开源数据库（例如，PubChem），建立了一个全新的高质量量子化学数据集。在数据集上训练包括两体相互作用和三体相互作用的深度学习模型，然后将其用作量子化学性质预测器，用于未知化学空间的高通量筛选。

Taking CYTOP (Cyclic Transparent Optical Polymer) as an example of the energy material, the achievements are summarized as follows:1. Ionization potential (IP) is found and validated as the simulation index of its performance, including the charge capacity, long-term stability and thermal stability. Rapid and accurate evaluation of solid-state IP is developed by employing density function theory (DFT) with ‘solvation’ correction by polarizable continuum model (PCM). The computational cost is 16 times smaller than the MD-DFT method with comparable accuracy. Surface potential decay measurement and thermally stimulated discharge (TSD) measurement are conducted, while the PCM-DFT IP shows excellent agreement with the performance of the electrets.2. ChemTS with DFT evaluation is employed for de novo molecule generation. Statistical enrichment analysis of the functional groups shows that hydroxyl group (-OH) is important for improving the performance of the electrets. After extracting the interpretable knowledge from the proposed molecules, a novel electret named CTX-A/APDEA is developed. According to experimental validation, its performance is superior to all commercialized electrets.3. After sampling amines from open-source database (e.g., PubChem), a brand-new high-quality quantum chemical dataset is established. Deep learning models including two-body interaction and three-body interaction are trained on the dataset, and thereafter utilized as quantum chemical property predictors for high-throughput screening of the unknown chemical space.