用混合机械学-机器学习方法完成和平衡数据库提取的化学反应
Chonghuan Zhang1, Adarsh Arun1,2,3, Alexei A Lapkin1,2,3
1Department of Chemical Engineering and Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge CB3 0AS, U.K.
ACS omega
|April 29, 2024
概括
这项研究引入了一种新的工作流程,以完成化学反应数据库中缺少的分子. 通过结合启发式方法和机器学习掩盖语言模型 (MLM),该方法成功地解决了不完整的反应数据.
科学领域:
- 化学信息学 化学信息学
- 计算化学的计算化学
- 机器学习在化学中的应用
背景情况:
- 计算机辅助合成规划 (CASP) 依赖于完整的反应数据,但当前的数据库往往缺乏必要的反应参与者.
- 现有的反应预测和原子映射工具由于依赖不完整的训练数据集,难以识别缺失的分子.
研究的目的:
- 开发一个强大的工作流程来完成不平衡的化学反应,并预测缺失的反应参与者.
- 提高化学反应数据库的完整性,以改善CASP.
主要方法:
- 采用基于启发式的方法,通过添加候选分子来识别和平衡现有数据库中的反应.
- 一个机器学习掩面语言模型 (MLM) 在完成反应的简化分子输入线输入系统 (SMILES) 字符串上受训.
- 在不完整的反应记录中,MLM被用来预测缺失的分子,类似于预测文本中缺失的单词.
主要成果:
- 开发的工作流成功地识别并完成了相当一部分不平衡的反应.
- 机器学习模型在预测中小尺寸缺失分子方面表现出了前景.
- 结合启发式和机器学习的方法解决了超过一半的需要完成的反应空间.
结论:
- 集成的工作流有效地应对化学数据库中不完整的反应数据的挑战.
- 这种方法通过提供更完整的反应信息,显著提高了准确的计算机辅助合成规划的潜力.
- 该方法提供了一个可扩展的解决方案,用于提高化学反应数据集的质量和实用性.
更多相关视频
13:05Reliable Mechanochemistry: Protocols for Reproducible Outcomes of Neat and Liquid Assisted Ball-mill Grinding Experiments
Published on: January 23, 2018
10.6K
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12.8K
相关概念视频
01:21Chemical Equilibria: Systematic Approach to Equilibrium Calculations
681
Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
The first step is to identify all the chemical reactions involved, The...
681
03:10Chemical Equations
63.3K
Chemical equations represent the identities and relative quantities of substances involved in a chemical reaction. The substances undergoing reaction are called reactants, and their formulas are placed on the left side of the equation. The substances generated by the reaction are called products, and their formulas are placed on the right side of the equation. Plus signs (+) separate individual reactant and product formulas, and an arrow (→) separates the reactant and product (left and...
63.3K
02:31Multi-Step Reactions
7.3K
Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...
7.3K
03:08Rate-Determining Steps
32.3K
Relating Reaction Mechanisms
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
The concept of rate-determining step can be understood from the analogy of a 4-lane freeway with a short-stretch of traffic-bottleneck caused due to...
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
The concept of rate-determining step can be understood from the analogy of a 4-lane freeway with a short-stretch of traffic-bottleneck caused due to...
32.3K
03:06Reaction Mechanisms
25.8K
Chemical reactions often occur in a stepwise fashion, involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs.
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
25.8K
02:58Balancing Redox Equations
52.1K
Electrochemistry is the science involved in the interconversion of electrical and chemical reactions. Such reactions are called reduction-oxidation, or redox reactions. These important reactions are defined by changes in oxidation states for one or more reactant elements and include a subset of reactions involving the transfer of electrons between reactant species. Electrochemistry as a field has evolved to yield sufficient insights on the fundamental principles of redox chemistry and multiple...
52.1K