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阿斯科斯:开源,数据驱动的合成规划

Zhengkai Tu¹, Sourabh J Choure², Mun Hong Fong²

¹Department of Electrical Engineering and Computer Science, MIT, Cambridge, Massachusetts 02139, United States.

Accounts of chemical research

|May 21, 2025

概括

数据驱动模型和机器学习正在推进计算机辅助合成规划 (CASP). 该ASKCOS软件套件集成了回合成规划,条件预测和结果预测,用于实际的合成路线构想.

科学领域:

*计算化学和化学信息学.
* 有机合成和反应信息学.

背景情况:

* 机器学习和大型反应数据集加速了数据驱动的计算机辅助合成规划 (CASP).
* 弥合研究和实际应用之间的差距对于推进化学合成至关重要.

研究的目的:

* 在ASKCOS最新版本中描述数据驱动的方法和模型,ASKCOS是一个开源的合成规划软件.
*强调各种模块的集成,以提供全面的综合规划能力.

主要方法:

* 集成用于回合成规划的模块 (交互式路径规划器,树木构建器与MCTS和Retro*).
*利用四个单步回归合成模型 (基于模板和无模板).
* 开发反应条件,途径和结果预测能力 (主要产品,杂质,选择性).

主要成果:

*ASKCOS集成了回归合成,条件预测和结果预测模块.
*辅助功能包括可溶性和量子力学描述器预测.
* 该软件为化学家提供了用户友好的界面.

结论:

*ASKCOS通过补充专家决策和路线构想,协助化学家完成日常任务.
*计算机辅助合成规划工具在现代化学研究中越来越重要和易于使用.
* 多种数据驱动方法的整合增强了CASP软件的实用性.

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