Successful application of machine learning in the discovery of new polymers
As a powerful example of how artificial intelligence (AI) can accelerate the discovery of new materials, scientists in Japan have designed and verified polymers with high thermal conductivity — a property that would be the key to heat management, for example, in the fifth-generation (5G) mobile communication technologies. Their study highlights the great advantages of machine learning methods over traditional ways of searching for high-performance materials.
A joint research group including Ryo Yoshida (Professor and Director of the Data Science Center for Creative Design and Manufacturing at the Institute of Statistical Mathematics [ISM], Research Organization of Information and Systems), Junko Morikawa (Professor at the School of Materials and Chemical Technology, Tokyo Institute of Technology [Tokyo Tech]), and Yibin Xu (Group Leader of Thermal Management and Thermoelectric Materials Group, Center for Materials Research by Information Integration, Research and Services Division of Materials Data and Integrated System [MaDIS], NIMS) has demonstrated the promising application of machine learning (ML) — a form of AI that enables computers to “learn” from given data — for discovering innovative materials.
Reporting their findings in the open-access journal npj Computational Materials, the researchers show that their ML method, involving “transfer learning”, enables the discovery of materials with desired properties even from an exceeding small data set.
The study drew on a data set of polymeric properties from PoLyInfo, the largest database of polymers in the world housed at NIMS. Despite its huge size, PoLyInfo has a limited amount of data on the heat transfer properties of polymers. To predict the heat transfer properties from the given limited data, ML models on proxy properties were pre-trained where sufficient data were available on the related tasks; these pre-trained models captured common features relevant to the target task. Re-purposing such machine-acquired features on the target task yielded outstanding prediction performance even with the exceedingly small datasets, as if highly experienced human experts can make rational inferences even for considerably less experienced tasks. The team combined this model with a specially designed ML algorithm for computational molecular design, which is called the iQSPR algorithm previously developed by Yoshida and his colleagues. Applying this technique enabled the identification of thousands of promising “virtual” polymers.
From this large pool of candidates, three polymers were selected based on their ease of synthesis and processing.
Tests confirmed that the new polymers have a high thermal conductivity of up to 0.41 Watts per meter-Kelvin (W/mK). This figure is 80 percent higher than that of typical polyimides, a group of commonly used polymers that have been mass-produced since the 1950s for applications ranging from fuel cells to cookware.
By verifying the heat transfer properties of the computationally designed polymers, the study represents a key breakthrough for fast, cost-effective, ML-supported methods for materials design. It also demonstrates the team’s combined expertise in data science, organic synthesis and advanced measurement technologies.
Yoshida comments that many aspects remain to be explored, such as “training” computational systems to work with limited data by adding more suitable descriptors. “Machine learning for polymer or soft material design is a challenging but promising field as these materials have properties that differ from metals and ceramics, and are not yet fully predicted by the existing theories,” he says.
The study is a starting point for the discovery of other innovative materials, as Morikawa adds: “We would like to try to create an ML-driven high-throughput computational system to design next-generation soft materials for applications going beyond the 5G era. Through our project, we aim to pursue not only the development of materials informatics but also contribute to fundamental advancement of materials science, especially in the field of phonon engineering.”
The Latest on: New materials development
via Google News
The Latest on: New materials development
- Network Interface Card Market Development, Market Trends, Key Driven Factors, Segmentation and Forecast To 2020-2027on August 12, 2020 at 10:59 am
ReportsnReports recently added its expanding repository with a new research study The research report entitled Network Interface Card Market mainly includes a detailed segmentation of this sector that ...
- SprintRay, Inc. Releases New and Improved Versions of Popular Die & Model Materials for Its Dental 3D Printing Ecosystemon August 12, 2020 at 10:24 am
SprintRay, Inc. is proud to announce the release of three new 3D printing resins designed specifically for dental production: Die & ...
- Material handling companies focus on social distancingon August 12, 2020 at 7:47 am
From battery makers to integrators, industry firms continue to find ways to reduce human interaction in the workplace to promote health and safety during the coronavirus pandemic.
- Topeka teacher selected for national STEM development program, wins $2K grant for equipmenton August 12, 2020 at 7:34 am
A Seaman Middle School teacher has been selected to participate in a STEM Scholar Program for “innovative middle school science teachers”, according to a ...
- Ceramic Balls Market Research Report by Function, by Material, by Application, by Industry - Global Forecast to 2025 - Cumulative Impact of COVID-19on August 12, 2020 at 4:30 am
Reportlinker.com announces the release of the report "Ceramic Balls Market Research Report by Function, by Material, by Application, by Industry - Global Forecast to 2025 - Cumulative Impact of ...
- The 6th Edition of Africa Code Week Launched With New Developmentson August 12, 2020 at 3:07 am
Africa Code Week is known to be the largest digital literacy initiative in Africa that has positively impacted millions of youth and thousands of teachers.
- Tracking the Tropics: New tropical depression or storm has 90% chance of developing in the Atlanticon August 11, 2020 at 6:58 am
A disturbance in the Atlantic has a 90% chance of developing into a depression or a tropical storm in the next few days. The National Hurricane Center says associated shower ...
- Polymer Material for Lens Market Size, Share, Development by 2025on August 11, 2020 at 2:18 am
LP INFORMATION recently released a research report on the Polymer Material for Lens market analysis and elaborate the industry coverage current market competitive status and market outlook and ...
- Johnson Matthey receives funding for construction of new battery-materials plant in Polandon August 10, 2020 at 8:51 am
Two leading development banks are promoting the electric car industry with an investment in a new plant in central Poland run by global chemicals and susta ...
- Nano One Enters into a Joint Development Agreement with a Global Cathode Material Produceron August 10, 2020 at 12:07 am
VANCOUVER, British Columbia, Aug. (GLOBE NEWSWIRE) -- (TSXV:NNO) (OTC-Nasdaq Intl Designation: NNOMF) (Frankfurt: LBMB). Mr. Dan Blondal, CEO of Nano One, is ...
via Bing News