开放的宏分子基因组:合成可访问的聚合物的生成设计
Seonghwan Kim1, Charles M Schroeder2,1,3,4, Nicholas E Jackson2,3
1Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.
ACS polymers Au
|August 14, 2023
概括
创造具有特定功能的新聚合物是很困难的. 本研究介绍了开放的宏分子基因组 (OMG) 数据库和分子厨师模型,以实现数据驱动,合成相关的聚合物设计.
科学领域:
- 聚合物科学 聚合物科学
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 功能性聚合物的预测性设计受到巨大的化学空间和有限的结构性质理解的阻碍.
- 聚合物科学中的数据稀缺性阻碍了深度生成模型用于分子设计的应用.
- 当前的聚合物设计方法往往没有考虑合成可行性.
研究的目的:
- 开发一个全面的聚合物数据库和一个合成意识的生成模型,用于*de novo*的聚合物设计.
- 解决聚合物科学中的数据稀疏性挑战,以实现先进的材料发现.
- 弥合计算聚合物设计与实际合成相关性之间的差距.
主要方法:
- 介绍开放的宏分子基因组 (OMG) 数据库,包含可合成的聚合物化学和商用反应剂.
- 利用合成意识的生成模型,分子厨师,用于性能优化的聚合物设计.
- 整合生成的聚合物设计与反应数据来预测合成条件.
主要成果:
- 开放的宏分子基因组 (OMG) 数据库为数据密集型生成聚合物设计提供了基础.
- 分子厨师成功生成了具有向醇-水溶解度的聚合物,包括单体构建块和反应通路.
- 通过将建议的反应物与Reaxys的聚合数据集成,提出了假设的反应条件.
结论:
- 这项工作使得在实际的合成约束范围内,可以对合成聚合物进行性能向的设计.
- OMG数据库和分子厨师模型代表了生成性聚合物设计的重大进步.
- 该方法促进了数据密集型模型,用于创建具有增强合成相关性的功能聚合物.
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