Top > Research results > Joint research > Create guidelines for molecular self-organization using machine learning Kyoto University, etc.

2018/8/11

Create guidelines for molecular self-organization using machine learning Kyoto University, etc.

University Journal Online Editorial Department

　Lecturer Daniel Puckwood of Kyoto University and Professor Taro Ichisugi of Tokyo Institute of Technology have succeeded in creating guidelines for predicting the arrangement of molecules on a metal substrate using machine learning.

　With the demand for further miniaturization and higher integration of electronic devices, "self-organization" of molecules is attracting attention.Molecular self-organization is a phenomenon in which molecules attached to a substrate are attracted to each other by an intermolecular attractive force and aggregate to spontaneously form a minute structure (supramolecular structure).For the development of nanoelectronics, there is a possibility that it can be used to make minute electrical wiring (nanowires) and supramolecular structures that can be used as electronic devices, and research activities are becoming active.However, there is no guideline for spontaneously assembling molecules into the desired structure, and it has been difficult to develop them into applications.

　In this research, Lecturer Puckwood, who specializes in mathematical science and theoretical chemistry, conducted joint research with Professor Ichisugi, who specializes in materials science. Utilizing "unsupervised machine learning", we created guidelines for assembling molecules on a substrate as desired.Unsupervised machine learning is the process of comparing various objects with a computer and classifying them into common features.This time, we learned how the chemical characteristics of the molecule and the assembly process of the molecule are related, and summarized the results graphically.Then, by analyzing this figure, guidelines were derived.

　From this guideline, it is possible to predict what kind of molecule should be used when forming a linear supramolecular structure that can be used as an electric wiring, for example.This result is expected to lead to the formation of necessary parts for microdevices and accelerate the development of nanoelectronics.

Paper information:[Nature Communications] Materials informatics for self-assembly of functionalized organic precursors on metal surfaces

Kyoto University

Foster a free academic style based on the spirit of "self-respect for self-weight" and open up a world of creative learning.

With the motto of self-study, we will continue to maintain a free academic style that is not bound by common sense, and develop human resources who have both creativity and practical ability.We provide an inclusive learning space that allows for diverse and hierarchical choices so that students themselves can choose a solid future through valuable trial and error. […]

→ Details of Kyoto University

Tokyo Institute of Technology

The pinnacle of science and engineering university that continues to produce science and engineering people with high aspirations and a Japanese spirit, mastering the knowledge that creates the times, refining their skills

Tokyo Institute of Technology was established as the Tokyo Institute of Technology in 1881 (Meiji 14), when modernization of industry was an urgent need.Since its establishment, it has continued to produce excellent research results with excellent science and engineering human resources, and is still at the top of Japan's science and engineering universities.Tokyo Institute of Technology requires not only a high degree of specialization but also liberal arts […]

→ Details of Tokyo Institute of Technology

Related article

University Journal Online Editorial Department

This is the online editorial department of the university journal.
Articles are written by editorial staff who have a high level of knowledge and interest in universities and education.