Subramanian Akshay, Damewood James, Nam Juno, Greenman Kevin P, Singhal Avni P, Gómez-Bombarelli Rafael
Department of Materials Science and Engineering, Massachusetts Institute of Technology Cambridge MA USA
Department of Chemical Engineering, Massachussets Institute of Technology Cambridge MA USA.
Chem Sci. 2025 May 10. doi: 10.1039/d4sc08675a.
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 feature a rigid fused-ring electron donor core flanked by electron-deficient end groups, leading to strong intramolecular charge-transfer and extended absorption into 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.
有机光电子材料因其可溶液加工性、机械柔韧性和可调节的电子特性，成为下一代电子设备的一个有前景的途径。特别是，近红外（NIR）敏感分子在夜视设备和生物医学成像中具有独特的应用。分子工程在开发非富勒烯受体（NFAs）如Y系列分子方面发挥了关键作用，这些分子具有刚性稠环电子供体核心，两侧是缺电子端基，导致强烈的分子内电荷转移并将吸收扩展到近红外区域。然而，在确保合成可及性的同时，系统地设计具有目标光电特性的分子仍然是一个挑战。为了解决这个问题，我们使用对称感知片段分解算法和片段约束蒙特卡罗树搜索（MCTS）生成器，利用来自有机电子分子的领域聚焦、专利挖掘数据集的结构先验知识。我们的方法生成的候选物保留了专利数据集中的对称约束，同时还表现出红移吸收，这已通过TD-DFT计算得到验证。
