2021.12.1
Nonlinear Analysis Tools : MIRAI 2021.12.6
MIRAI(Multiple Index Regression for AI) is an analysis tool that is used for cases with few data, many identifiers, and nonlinearities.
Self-organizing neural networks 2021.6.3 Rev.
A method of mapping multidimensional vectors to two dimensions.
Recently, we often draw dendrograms by clustering, but when we look at it with SOM: Self Organization Map, we can see something different.
(Revised version of an old article from around 2003)
Classification of Animals
Where obsidian is produced?
A New Analysis Tool: The GROVE Method 2021.5.5
GROVE Gene-based Regression Offering Valuable Equations.
I used the stay-home time over the holidays to brush up the GROVE method, a new analysis tool created by the students, to the point where I could actually use it.
Estimation of physical properties using the group contribution method 2021.5.5
I know it’s a bit late, but while I’m developing a new analysis tool, GROVE, I’d like to explain the group contribution method.
How to calculate PLS on Web browser 2018.12.29
PLS (Partial Least Squares) method is a new modeling method developed by econometricians Herman Wold and Svante Wold. It has been used extensively in materials informatics and other fields, so I have tried to make it possible to calculate it in a browser.
Explanation of the Principal Component Analysis (PCA) method for web browsers 2019.1.22
The PCA (Principal Component Analysis) program has been ported to the browser version.
How to use free tools 2018.12.8
Personally, I like to use tools that I have created myself.
I don’t have the energy to do that anymore, so I will use free tools.
Smiles Viewer using rdkit 2018.12.8
Drawing a molecule using JSME 2018.12.9
RDkit identifier creation 2018.12.9
EPA T.E.S.T. 2019.1.23
I made a TEST analysis example, so let’s try it yourself.。
OpenBabel
In particular, learn how to use RDKit well.
EPA’s T.E.S.T. is also very useful.
Materials Genome 2018.8.23
What we used to call property estimation and inverse design is nowadays called material genome or material informatics.
With the development of AI, it is becoming a hot area these days, so I will summarize.
NMR and chemical shift of halomethanes 2014.08.01
When constructing a physical estimation equation, it is sometimes difficult to decide whether to use a linear equation or a nonlinear equation. It can be tempting to think that an equation with a high correlation coefficient is a good equation, but you should think carefully before using it.
Solubility of organic compounds in water 2021.5.28Rev. (2013.9.24)
This article explains what kind of results can be obtained by using common analysis software for chemical phenomena.
Some of the content has been revised because the new analysis tool GROVE has started working.
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