在固态化学中可解释的机器学习,对矿,矿和稀土金属间的应用:使用决策树找到描述符
Balaranjan Selvaratnam1, Anton O Oliynyk1,2, Arthur Mar1
1Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada.
Inorganic chemistry
|June 30, 2023
概括
本研究引入了一种用于材料发现的新机器学习方法,将域重叠 (DO) 替换为决策树 (DT),以改进描述符选择. 这种方法提高了分类材料的准确性,例如矿和螺旋.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 机器学习 机器学习
背景情况:
- 机器学习 (ML) 加快了材料发现,但由于模型不透明,它面临着采用障碍.
- 可解释和可解释的ML模型对于研究人员来说至关重要,以验证科学理解的预测.
- 确定独立性选和分散操作员 (SISSO) 方法识别了关键化学描述符,但其域重叠 (DO) 标准可能是不理想的.
研究的目的:
- 提高SISSO材料分类方法的性能.
- 调查决策树 (DT) 作为域重叠 (DO) 的替代评分函数的有效性.
- 提高ML模型在固态化学中的准确性和可解释性.
主要方法:
- 实施了修改后的SISSO方法,使用决策树 (DT) 作为描述符评分函数.
- 在三个固态化学分类问题上测试了基于DT的SISSO方法:矿石,螺旋石和稀土金属间金属.
- 将DT评分的性能与传统的DO评分标准进行比较.
主要成果:
- 与DO相比,DT评分功能发现了更多信息的特征.
- 修改后的方法显著提高了分类准确度.
- 在所有测试材料类中,在训练集中达到≥0.91的准确度,在测试集中达到≥0.86的准确度.
结论:
- 与域重叠 (DO) 相比,决策树 (DT) 在SISSO框架内为材料分类提供了优越的评分机制.
- 基于DT的SISSO方法明显提高了对复杂固态材料的预测准确度.
- 这项工作推动了用于材料发现的可解释和准确的机器学习工具的开发.
相关概念视频
Molecular and Ionic Solids
17.3K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.3K
Classification of Elements and Compounds
66.7K
Pure substances consist of only one type of matter. A pure substance can be an element or a compound. An element consists of only one type of atom, while a compound consists of two or more types of atoms held together by a chemical bond. Elements are classified as atomic or molecular based on the nature of their basic units.
Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
66.7K
Classification of Titrimetric Analysis Based on Reaction Types
786
Titrimetric analysis in solution chemistry involves measuring the volume of solutions and is often called volumetric analysis. The standard solution of known concentration in the burette is called the titrant, whereas the solution of unknown concentration in the flask is called the analyte, or titrand. Titrimetric analyses can be classified into four types based on the reactions between the titrant and analyte.
Titrations between an acid and a base lead to neutralization reactions that form...
Titrations between an acid and a base lead to neutralization reactions that form...
786
Structures of Solids
14.3K
Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
14.3K
Woodward–Hoffmann Selection Rules and Microscopic Reversibility
3.2K
Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
3.2K


