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相关概念视频

Sampling Plans01:23

Sampling Plans

163
Sampling is a crucial step in analytical chemistry, allowing researchers to collect representative data from a large population. Common sampling methods include random, judgmental, systematic, stratified, and cluster sampling.
Random sampling is a method where each member of the population has an equal chance of being selected for the sample. It involves selecting individuals randomly, often using random number generators or lottery-type methods. For example, when analyzing the properties of a...
163
Design Example: Setting a Curve Using Design Data01:09

Design Example: Setting a Curve Using Design Data

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Designing and plotting a curve using field data requires precise calculations and execution. A horizontal curve with a radius of 200 meters and an intersection angle of 20 degrees is established using the method of perpendicular offsets from the long chord. The long chord, which spans between the curve's endpoints, is calculated to be 69.46 meters in length. To maintain accuracy in plotting, intervals of 3 meters are selected along the chord.The engineer determines the offset distances for each...
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相关实验视频

Updated: May 23, 2025

Hierarchical and Programmable One-Pot Oligosaccharide Synthesis
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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
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概括
此摘要是机器生成的。

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.

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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.