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
- Jacobs Selected by Moltex Energy to Help Develop New Type of Nuclear Power Reactoron August 6, 2020 at 12:00 am
PRNewswire/ -- Jacobs (NYSE:J) was selected by Moltex Energy to support their development of a new type of nuclear power plant – the Stable Salt ...
- KULR Technology Group Announces Issuance of U.S. Patent for Compressible Thermal Interface Materialon August 5, 2020 at 10:15 am
Issuance of United States Patent Number 10734302 Further Bolsters Intellectual Patent Portfolio. SAN DIEGO, CA / ACCESSWIRE / August 5, 2020 / KULR Technology Group, Inc. (OTCQB:K ...
- Ceramic Tiles Market to be Slammed by Raw Material Delivery Delays in Covid-19 Crisis, Market to Reflect 6% CAGR through 2030, States Fact.MRon August 5, 2020 at 6:20 am
Ceramic tile manufacturers are primarily focused on product differentiation strategies, which is critical to sustain growth in a fragmented and intensely competitive landscape. ROCKVILLE, MD / ...
- Alfa Chemistry Materials Launches Alternative Energy Materials for Renewable Energy Technology Developmenton July 31, 2020 at 11:10 am
To better meet the increasing demand for such functional materials, Alfa Chemistry Materials, a chemical vendor headquartered in New York, USA, announced to provide a broad varieties of alternative ...
- New AI tool detects child sexual abuse material with ‘99% precision’on July 31, 2020 at 9:26 am
A new AI-powered tool called Safer aims to stem the flow of child sexual abuse content, find the victims, and identify the perpetrators.
- Adaptive Teaching at Vanderbilt: August workshops, new course development website available from Center for Teachingon July 31, 2020 at 8:45 am
For faculty and other instructors looking for teaching ideas for the fall, the Center for Teaching is offering a variety of online workshops in August, as well as a new Online Course Development ...
- Lithium Ion Manganese Oxide Battery Materials Market Size, Share, Development by 2025on July 29, 2020 at 9:07 pm
LP INFORMATION recently released a research report on the Lithium Ion Manganese Oxide Battery Materials market analysis and elaborate the industry coverage current market competitive status and market ...
- Syracuse University, SUNY-ESF Team Up To Establish New York State Center for Sustainable Materials Managementon July 28, 2020 at 2:27 pm
Syracuse University and the SUNY College of Environmental Science and Forestry (SUNY-ESF) are collaborating to establish the New York State Center for Sustainable Materials Management (SMM), funded by ...
- New material can generate hydrogen from salt and polluted wateron July 20, 2020 at 5:00 pm
The results are published in ACS Applied Materials & Interfaces. "Hydrogen is an alternative source of energy. Thus, the development of hydrogen technologies can become a solution to the global ...
- New organic materials ‘unlock’ faster, more flexible mobiles, electronic devices, say researcherson July 14, 2020 at 6:29 pm
and a key demonstration of this new material’s immense capabilities”. Recently iTWire remodelled and relaunched how we approach "Sponsored Content" and this is now referred to as "Promotional ...
via Bing News