对机器学习材料合成尝试的批判性反思,从文本挖掘文献食谱中获得见解
1Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI, USA. whsun@umich.edu.
Faraday discussions
|October 1, 2024
概括
对于机器学习模型来说,从文献中提取文本挖掘合成食谱是具有挑战性的. 数据集缺乏数据科学的4"V",限制了预测能力,但激发了新的实验假设.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 数据科学数据科学数据科学
背景情况:
- 计算加速材料发现依赖于合成预测的材料.
- 合成配方的文本挖掘文献是训练机器学习模型的潜在方法.
- 从2016年到2019年,编制了大量固态和基于溶液的合成配方数据集.
研究的目的:
- 为了描述合成配方的编译数据集.
- 评估这些数据集对训练机器学习模型的有用性.
- 探索从大型历史材料科学数据集中提取替代价值.
主要方法:
- 31,782个固态和35,675个基于溶液的合成配方的表征.
- 对数据集的评估与数据集的评估.
- 4 Vs" 在线观看
- 数据科学 (体积,种类,真实性,速度).
- 在数据集中识别异常合成配方.
主要成果:
- 编制的数据集不符合要求.
- 4 Vs" 在线观看
- 有效机器学习的标准.
- 预计在这些数据集上训练的机器学习模型在预测新材料合成方面具有有限的效用.
- 数据集中的异常配方激发了关于物质形成的新的,经过实验验证的假设.
结论:
- 大规模的历史材料科学数据集,即使不符合数据科学标准,也可以产生有价值的见解.
- 需要对数据提取方法进行重新评估,以最大限度地提高这些数据集的价值.
- 该研究强调了数据分析,假设生成和材料发现中的实验验证之间的相互作用.
相关概念视频
Synthetic Biology
4.7K
Synthetic biology is an interdisciplinary science that involves using principles from disciplines such as engineering, molecular biology, cell biology, and systems biology. It involves remodeling existing organisms from nature or constructing completely new synthetic organisms for applications such as protein or enzyme production, bioremediation, value-added macromolecule production, and the addition of desirable traits to crops, to name a few.
Golden rice
Golden rice is a genetically modified...
Golden rice
Golden rice is a genetically modified...
4.7K
Synthesis and Decomposition Reactions
32.5K
Synthesis and decomposition are two types of redox reactions. Synthesis means to make something, whereas decomposition means to break something. The reactions are accompanied by chemical and energy changes.
32.5K
Genetic Lingo
101.8K
Overview
101.8K
ATP and Macromolecule Synthesis
5.3K
Biological macromolecules are organic compounds, predominantly composed of carbon atoms. The carbon atoms are covalently bonded with hydrogen, oxygen, nitrogen, and other minor elements. There are four major biological macromolecule classes: carbohydrates, lipids, proteins, and nucleic acids.
Most macromolecules are composed of single subunits, or building blocks, called monomers. The monomers combine with each other using covalent bonds to form larger molecules known as polymers.
Conversion of...
Most macromolecules are composed of single subunits, or building blocks, called monomers. The monomers combine with each other using covalent bonds to form larger molecules known as polymers.
Conversion of...
5.3K
Non-equilibrium in the Cell
4.3K
An important concept in studying metabolism and energy is that of chemical equilibrium. Most chemical reactions are reversible. They can proceed in both directions, releasing energy into their environment in one direction, and absorbing it from the environment in the other direction. The same is true for the chemical reactions involved in cell metabolism, such as the breaking down and building up of proteins into and from individual amino acids, respectively. Reactants within a closed system...
4.3K
Predicting Reaction Outcomes
8.2K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
8.2K


