基于对称性约束生成多样低带隙分子，提升近红外材料设计效率。
Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search
- 利用专利数据提取对称性先验，结合碎片约束MCTS搜索生成分子。
- 生成分子吸收红移，理论计算验证其在近红外区域性能优越。
- 适合需要高效、可合成近红外有机材料的研发人员使用。
有机光电子材料因其溶液加工性、机械柔性和可调电子特性，成为下一代电子器件的有前景方向。特别是近红外（NIR）响应分子，在夜视设备和生物医学成像中具有独特应用。分子工程在非富勒烯受体（NFAs）如Y系列分子的设计中发挥了关键作用，显著提升了太阳能电池的功率转换效率（PCE），并扩展了近红外光谱覆盖范围。然而，如何系统设计具有目标光电性质且具备合成可行性的分子仍具挑战。为此，我们利用领域聚焦的专利挖掘数据集中的结构先验，通过一种对称性感知的片段分解算法，结合片段约束的蒙特卡洛树搜索（MCTS）生成器，生成保留专利数据对称性约束的候选分子，并通过时间依赖密度泛函理论（TD-DFT）计算验证其吸收红移特性。
原文摘要 · Abstract (English)
Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic properties. In particular, near-infrared (NIR) sensitive molecules have unique applications in night-vision equipment and biomedical imaging. Molecular engineering has played a crucial role in developing non-fullerene acceptors (NFAs) such as the Y-series molecules, which have significantly improved the power conversion efficiency (PCE) of solar cells and enhanced spectral coverage in the NIR region. However, systematically designing molecules with targeted optoelectronic properties while ensuring synthetic accessibility remains a challenge. To address this, we leverage structural priors from domain-focused, patent-mined datasets of organic electronic molecules using a symmetry-aware fragment decomposition algorithm and a fragment-constrained Monte Carlo Tree Search (MCTS) generator. Our approach generates candidates that retain symmetry constraints from the patent dataset, while also exhibiting red-shifted absorption, as validated by TD-DFT calculations.
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