Design
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Deep Learning Framework to Enable Material Design in Unseen Domain
Researchers propose a deep neural network-based forward design space exploration using active transfer learning and data augmentation
A new study proposed a deep neural network-based forward design approach that enables an efficient search for superior materials far beyond the domain of the initial training set. This approach compensates for the weak predictive power of neural networks on an unseen domain through gradual updates of the neural network with active transfer learning and data augmentation methods.
Professor Seungwha Ryu believes that this study will help address a variety of optimization problems that have an astronomical number of possible design configurations. For the grid composite optimization problem, the proposed framework was able to provide excellent designs close to the global optima, even with the addition of a very small dataset corresponding to less than 0.5% of the initial training data-set size. This study was reported in npj Computational Materials last month.
“We wanted to mitigate the limitation of the neural network, weak predictive power beyond the training set domain for the material or structure design,” said Professor Ryu from the Department of Mechanical Engineering.
Neural network-based generative models have been actively investigated as an inverse design method for finding novel materials in a vast design space. However, the applicability of conventional generative models is limited because they cannot access data outside the range of training sets. Advanced generative models that were devised to overcome this limitation also suffer from weak predictive power for the unseen domain.
Professor Ryu’s team, in collaboration with researchers from Professor Grace Gu’s group at UC Berkeley, devised a design method that simultaneously expands the domain using the strong predictive power of a deep neural network and searches for the optimal design by repetitively performing three key steps.
First, it searches for few candidates with improved properties located close to the training set via genetic algorithms, by mixing superior designs within the training set. Then, it checks to see if the candidates really have improved properties, and expands the training set by duplicating the validated designs via a data augmentation method. Finally, they can expand the reliable prediction domain by updating the neural network with the new superior designs via transfer learning. Because the expansion proceeds along relatively narrow but correct routes toward the optimal design (depicted in the schematic of Fig. 1), the framework enables an efficient search.
As a data-hungry method, a deep neural network model tends to have reliable predictive power only within and near the domain of the training set. When the optimal configuration of materials and structures lies far beyond the initial training set, which frequently is the case, neural network-based design methods suffer from weak predictive power and become inefficient.
Researchers expect that the framework will be applicable for a wide range of optimization problems in other science and engineering disciplines with astronomically large design space, because it provides an efficient way of gradually expanding the reliable prediction domain toward the target design while avoiding the risk of being stuck in local minima. Especially, being a less-data-hungry method, design problems in which data generation is time-consuming and expensive will benefit most from this new framework.
The research team is currently applying the optimization framework for the design task of metamaterial structures, segmented thermoelectric generators, and optimal sensor distributions. “From these sets of on-going studies, we expect to better recognize the pros and cons, and the potential of the suggested algorithm. Ultimately, we want to devise more efficient machine learning-based design approaches,” explained Professor Ryu.This study was funded by the National Research Foundation of Korea and the KAIST Global Singularity Research Project.
-Publication
Yongtae Kim, Youngsoo, Charles Yang, Kundo Park, Grace X. Gu, and Seunghwa Ryu, “Deep learning framework for material design space exploration using active transfer learning and data augmentation,” npj Computational Materials (https://doi.org/10.1038/s41524-021-00609-2)
-Profile
Professor Seunghwa Ryu
Mechanics & Materials Modeling Lab
Department of Mechanical Engineering
KAIST
2021.09.29 View 14975 -
Aline and Blow-yancy Win the Red Dot Design Awards: Brand & Communications Design 2021
‘Aline’ and ‘Blow-yancy’ developed by Professor Sang Su Lee’s team at the Department of Industrial Design won the Red Dot Design Awards in Brand & Communications Design. Aline is a mobile investment portfolio application used in the NH Investment & Securities Co. Blow-yancy is a suva diving VR device for neutral buoyancy training.Professor Lee sought ‘sustainability’ while developing Aline to meet the growing awareness of ESG (environmental, social, and governance) investing. ESG investing relies on independent ratings that help consumers assess a company’s behavior and policies when it comes to its social impact.
Aline’s personal value index with six main criteria translates values into sustainable finance. By gathering data from the initial survey and regular value updates, the index is weighted according to the user’s values. Based on the index, the investment portfolio will be adjusted, and consumption against the values will be tracked.
Blow-yancy is a diving VR device for neutral buoyancy training. Blow-yancy’s VR mask helps divers feel like they are wearing an actual diving mask. Users can breathe through a regulator with a built-in breathing sensor. It allows training like actual diving without going into the water, therefore enabling safer diving.
“We got an idea that about 74% of scuba divers come into contact with corals underwater at least once and that can cause an emergency situation. Divers who cannot maintain neutral buoyance will experience a tough time avoiding them,” said Professor Lee.
The hardware consists of a nose covering VR mask, a regulator with a built-in breath sensor, and a controller for virtual BCD control. Blow-yancy’s five virtual missions were organized according to the diving process required by PADI, a professional diving education institute.
Professor Lee’s team already received eight recognitions at the iF Design Award in April. Professor Lee said, “We will continue to develop the best UX design items that will improve our global recognition.”
2021.08.26 View 8167 -
Professor Jung Receives the Hansong Science Award
Professor Yousung Jung of the Department of Chemical and Biomolecular Engineering has been selected as the recipient of the 5th Hansong Science Award in Chemistry. The award recognizes young and mid-career scholars who made outstanding achievement in physics, chemistry, and life sciences. Recipients receive 50 million KRW in prize money.
Professor Jung was recognized for finding a new way to predict synthesis potentials when designing data-based materials and molecules through AI-powered inverse technology. Conventionally, new material discovery mainly relied on a method where the new materials were proposed by an expert’s intuition or experimental trial, then synthesized to measure the properties of the material before it was used. However, this method took a lot of time, which resulted in an inefficient discovery process.
Professor Jung’s AI reverse design technology is reported to be more efficient for discovering new materials by finding crystal structures with desired properties using data and AI algorithms.
"AI reverse design technology can accelerate the development of new materials and new drugs," Professor Jung said. "It can be used as an algorithm for future autonomous laboratories implemented by robots, algorithms, and data without human intervention," he added.
2021.07.13 View 9391 -
Mobile Clinic Module Wins Red Dot and iF Design Awards
The Mobile Clinic Module (MCM), an inflatable negative pressure ward building system developed by the Korea Aid for Respiratory Epidemic (KARE) initiative at KAIST, gained international acclaim by winning the prestigious Red Dot Design Award and iF Design Award.
The MCM was recognized as one of the Red Dot Product Designs of the Year. It also won four iF Design Awards in communication design, interior architecture, user interface, and user experience. Winning the two most influential design awards demonstrates how product design can make a valuable contribution to help contain pandemics and reflects new consumer trends for dealing with pandemics.
Designed to be patient friendly, even in the extreme medical situations such as pandemics or triage, the MCM is the result of collaborations among researchers in a variety of fields including mechanical engineering, computing, industrial and systems engineering, medical hospitals, and engineering companies. The research team was led by Professor Tek-Jin Nam from the Department of Industrial Design.
The MCM is expandable, moveable, and easy to store through a combination of negative pressure frames, air tents, and multi-functional panels. Positive air pressure devices supply fresh air from outside the tent. An air pump and controller maintain air beam pressure, while filtering exhausted air from inside. An internal air information monitoring system efficiently controls inside air pressure and purifies the air. It requires only one-fourth of the volume of existing wards and takes up approximately 40% of their weight. The unit can be transported in a 40-foot container truck.
MCMs are now located at the Korea Institute of Radiological & Medical Sciences and Jeju Vaccine Center and expect to be used at many other facilities. KARE is developing antiviral solutions and devices such as protective gear, sterilizers, and test kits to promptly respond to the pandemic. More than 100 researchers at KAIST are collaborating with industry and clinical hospitals to develop antiviral technologies that will improve preventive measures, diagnoses, and treatments.
Professor Nam said, “Our designers will continue to identify the most challenging issues, and try to resolve them by realizing user-friendly functions. We believe this will significantly contribute to relieving the drastic need for negative pressure beds and provide a place for monitoring patients with moderate symptoms. We look forward to the MCM upgrading epidemic management resources around the globe.”
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2021.04.21 View 11975 -
Fundraising for the 50th Anniversary Memorial Building Kicks Off
KAIST started the fundraising campaign to construct the 50th Anniversary Memorial Building. This is one of the projects and events the 50th Anniversary Commemorative Committee established to celebrate the anniversary.
The ground will be broken in 2022 after raising approximately 50 billion KRW through 2021. The five-story building will be the latest addition to the KAIST campus. To highlight the campus’s history, the new building will connect the N5 (Basic Experiment & Research) and N2 (Administration Branch) buildings, the first buildings on the main Daejeon campus after its main campus moved from Seoul in 1987. Currently, the College of Business remains at the Seoul campus.
The 50th Anniversary Memorial Building will connect the two buildings in the shape of C, and represent KAIST’s C3 core value of Challenging, Creating, and Caring. The concept of this building was designed by Professor Sang-Min Bae from the Department of Industrial Design.
The 50th Anniversary Commemorative Committee said the Memorial Building will reflect the spirit of its core values. The first floor will accommodate the auditorium and exhibition hall, showcasing the latest achievements in KAIST innovation and convergence research as well as alumni startups and companies. The second floor will be an education space for entrepreneurship and video studios. An area for delivering creative education platforms such as Education 4.0 will be prepared on the third floor. The fourth floor will be used for global leadership education. The fifth floor will house the KAIST Club, a lounge for alumni and the Global Strategy Institute.
Co-Chair of the Fundraising & PR Sub-Committee of the KAIST 50th Anniversary Commemorative Committee and Former Vice President for Planning and Budget Seung-Bin Park and current Vice President for Planning and Budget Suchan Chae reiterated the importance of extending the infrastructure of the campus, saying that investments in the infrastructure will expand the university’s future growth potential. In a letter to kick off the fundraising efforts last month, they called for support from the entire KAIST community to help construct the new memorial building that will produce global talents and help young scientists make their dreams come true.
To donate, click here
2020.10.07 View 9952 -
Sturdy Fabric-Based Piezoelectric Energy Harvester Takes Us One Step Closer to Wearable Electronics
KAIST researchers presented a highly flexible but sturdy wearable piezoelectric harvester using the simple and easy fabrication process of hot pressing and tape casting. This energy harvester, which has record high interfacial adhesion strength, will take us one step closer to being able to manufacture embedded wearable electronics.
A research team led by Professor Seungbum Hong said that the novelty of this result lies in its simplicity, applicability, durability, and its new characterization of wearable electronic devices.
Wearable devices are increasingly being used in a wide array of applications from small electronics to embedded devices such as sensors, actuators, displays, and energy harvesters.
Despite their many advantages, high costs and complex fabrication processes remained challenges for reaching commercialization. In addition, their durability was frequently questioned. To address these issues, Professor Hong’s team developed a new fabrication process and analysis technology for testing the mechanical properties of affordable wearable devices.
For this process, the research team used a hot pressing and tape casting procedure to connect the fabric structures of polyester and a polymer film. Hot pressing has usually been used when making batteries and fuel cells due to its high adhesiveness. Above all, the process takes only two to three minutes.
The newly developed fabrication process will enable the direct application of a device into general garments using hot pressing just as graphic patches can be attached to garments using a heat press.
In particular, when the polymer film is hot pressed onto a fabric below its crystallization temperature, it transforms into an amorphous state. In this state, it compactly attaches to the concave surface of the fabric and infiltrates into the gaps between the transverse wefts and longitudinal warps. These features result in high interfacial adhesion strength. For this reason, hot pressing has the potential to reduce the cost of fabrication through the direct application of fabric-based wearable devices to common garments.
In addition to the conventional durability test of bending cycles, the newly introduced surface and interfacial cutting analysis system proved the high mechanical durability of the fabric-based wearable device by measuring the high interfacial adhesion strength between the fabric and the polymer film. Professor Hong said the study lays a new foundation for the manufacturing process and analysis of wearable devices using fabrics and polymers.
He added that his team first used the surface and interfacial cutting analysis system (SAICAS) in the field of wearable electronics to test the mechanical properties of polymer-based wearable devices. Their surface and interfacial cutting analysis system is more precise than conventional methods (peel test, tape test, and microstretch test) because it qualitatively and quantitatively measures the adhesion strength.
Professor Hong explained, “This study could enable the commercialization of highly durable wearable devices based on the analysis of their interfacial adhesion strength. Our study lays a new foundation for the manufacturing process and analysis of other devices using fabrics and polymers. We look forward to fabric-based wearable electronics hitting the market very soon.”
The results of this study were registered as a domestic patent in Korea last year, and published in Nano Energy this month. This study has been conducted through collaboration with Professor Yong Min Lee in the Department of Energy Science and Engineering at DGIST, Professor Kwangsoo No in the Department of Materials Science and Engineering at KAIST, and Professor Seunghwa Ryu in the Department of Mechanical Engineering at KAIST.
This study was supported by the High-Risk High-Return Project and the Global Singularity Research Project at KAIST, the National Research Foundation, and the Ministry of Science and ICT in Korea.
-Publication:
Jaegyu Kim, Seoungwoo Byun, Sangryun Lee, Jeongjae Ryu, Seongwoo Cho, Chungik Oh, Hongjun Kim, Kwangsoo No, Seunghwa Ryu, Yong Min Lee, Seungbum Hong*, Nano Energy 75 (2020), 104992.
https://doi.org/10.1016/j.nanoen.2020.104992
-Profile: Professor Seungbum Hong
seungbum@kaist.ac.kr
http://mii.kaist.ac.kr/
Department of Materials Science and Engineering
KAIST
2020.09.17 View 16137 -
Professor Tek-jin Nam Elected to DSR Int’l Advisory Council
Professor Tek-jin Nam from the Department of Industrial Design was elected to serve on the first International Advisory Council (IAC) of the Design Research Society (DRS).
The DRS, an academic society in the field of design research, was founded in the UK in 1966 with the mission of developing and promoting design research. The IAC is newly established under the new DRS governance structure, and its members are selected from distinguished design researchers recommended by DRS members around the globe.
The new IAC members will carry out various activities offered by the DRS, which include innovating design research, strengthening the design researchers’ network and developing policies to nurture new researchers.
2020.05.22 View 7225 -
Jeju Inspired Packaging by ID+IM Design Lab Wins 2020 iF Design Award
A water bottle designed by researchers from the ID+IM Design Laboratory led by Professor Sangmin Bae from the Department of Industrial Design won the packaging section of the 2020 iF Design Award.
The iF Design Award, hosted by the Hannover Exhibition Center in Germany, is one of the three major international design competitions. It receives more than 7,000 submissions from participants representing 60 countries.
The Jeju Yong-Am-Soo (which means ‘volcanic mineral water’ in English) bottle design was a product of an academic-industrial cooperation project carried out by Professor Bae’s team and a Korean confectionery company, Orion Corporation, to create a design for a premium mineral water bottle.
The motif of the awarded design was the beautiful nature of Jeju Island in Korea. The columnar joints and the horizon of Jeju Island were each represented by horizontal and vertical lines, completing a simple yet sensuous design.
The mystical volcanic Mount Halla printed on the transparent front-label of the bottle represents the daytime of Jeju Island, while the rear-label design, which is reflected through the transparent front-label, symbolizes the nighttime of Jeju Island. By putting the Orion constellation, a symbol of tourist’s guide, right above the Orion Corporation’s brand logo, Professor Bae’s team ambiently promotes the company’s identity.
Although the design uses a significantly smaller amount of materials than traditional water bottles, it can withstand about four times the pressure and weight. The efficient structure therefore shows excellence in both aesthetic and functional areas.
Professor Bae said, “I am happy with the fact that the result of this academic-industrial cooperation project became mass-produced through commercialization and was recognized by an international design award.” He continued, “Even though it was difficult for my team to come up with the design that fits both manufacturing and the distribution processes, we worked hard to achieve the structural and functional aspects, while also expressing beauty through its appearance.”
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2020.02.20 View 8148 -
KAIST and Google Jointly Develop AI Curricula
KAIST selected the two professors who will develop AI curriculum under the auspices of the KAIST-Google Partnership for AI Education and Research. The Graduate School of AI announced the two authors among the 20 applicants who will develop the curriculum next year. They will be provided 7,500 USD per subject.
Professor Changho Suh from the School of Electrical Engineering and Professor Yong-Jin Yoon from the Department of Mechanical Engineering will use Google technology such as TensorFlow, Google Cloud, and Android to create the curriculum.
Professor Suh’s “TensorFlow for Information Theory and Convex Optimization “will be used for curriculum in the graduate courses and Professor Yoon’s “AI Convergence Project Based Learning (PBL)” will be used for online courses. Professor Yoon’s course will explore and define problems by utilizing AI and experiencing the process of developing products that use AI through design thinking, which involves product design, production, and verification. Professor Suh’s course will discus“information theory and convergence,” which uses basic sciences and engineering as well as AI, machine learning, and deep learning.
2019.12.04 View 17979 -
Gallium-Based Solvating Agent Efficiently Analyzes Optically Active Alcohols
A KAIST research team has developed a gallium-based metal complex enabling the rapid chiral analysis of alcohols. A team working under Professor Hyunwoo Kim reported the efficient new alcohol analysis method using nuclear magnetic resonance (NMR) spectroscopy in iScience.
Enantiopure chiral alcohols are ubiquitous in nature and widely utilized as pharmaceuticals. This importance of chirality in synthetic and medicinal chemistry has advanced the search for rapid and facile methods to determine the enantiomeric purities of compounds. To date, chiral analysis has been performed using high-performance liquid chromatography (HPLC) with chiral columns.
Along with the HPLC technique, chiral analysis using NMR spectroscopy has gained tremendous attention as an alternative to traditionally employed chromatographic methods due to its simplicity and rapid detection for real-time measurement. However, this method carries drawbacks such as line-broadening, narrow substrate scope, and poor resolution. Thus, compared with popular methods of chromatographic analysis, NMR spectroscopy is infrequently used for chiral analysis.
In principle, a chiral solvating agent is additionally required for the NMR measurement of chiral alcohols to obtain two distinct signals. However, NMR analysis of chiral alcohols has been challenging due to weak binding interactions with chiral solvating agents. To overcome the intrinsic difficulty of relatively weak molecular interactions that are common for alcohols, many researchers have used multifunctional alcohols to enhance interactions with solvating agents.
Instead, the KAIST team successfully varied the physical properties of metal complexes to induce stronger interactions with alcohols rather than the strategy of using multifunctional analytes, in the hopes of developing a universal chiral solvating agent for alcohols. Compared to the current method of chiral analysis used in the pharmaceutical industry, alcohols that do not possess chromophores can also be directly analyzed with the gallium complexes.
Professor Kim said that this method could be a complementary chiral analysis technique at the industry level in the near future. He added that since the developed gallium complex can determine enantiomeric excess within minutes, it can be further utilized to monitor asymmetric synthesis. This feature will benefit a large number of researchers in the organic chemistry community, as well as the pharmaceutical industry.
(Figure: Schematic view of the in-situ direct 1H NMR chiral analysis.)
-Profile:
Professor Hyunwoo Kim
Department of Chemistry
KAIST
http://mdos.kaist.ac.kr
hwk34@kaist.ac.kr
For more on this article,
please go to https://doi.org/10.1016/j.isci2019.07051
2019.11.14 View 13180 -
Hydrogen-Natural Gas Hydrates Harvested by Natural Gas
A hydrogen-natural gas blend (HNGB) can be a game changer only if it can be stored safely and used as a sustainable clean energy resource. A recent study has suggested a new strategy for stably storing hydrogen, using natural gas as a stabilizer. The research proposed a practical gas phase modulator based synthesis of HNGB without generating chemical waste after dissociation for the immediate service.
The research team of Professor Jae Woo Lee from the Department of Chemical and Biomolecular Engineering in collaboration with the Gwangju Institute of Science and Technology (GIST) demonstrated that the natural gas modulator based synthesis leads to significantly reduced synthesis pressure simultaneously with the formation of hydrogen clusters in the confined nanoporous cages of clathrate hydrates. This approach minimizes the environmental impact and reduces operation costs since clathrate hydrates do not generate any chemical waste in both the synthesis and decomposition processes.
For the efficient storage and transportation of hydrogen, numerous materials have been investigated. Among others, clathrate hydrates offer distinct benefits. Clathrate hydrates are nanoporous inclusion compounds composed of a 3D network of polyhedral cages made of hydrogen-bonded ‘host’ water molecules and captured ‘guest’ gas or liquid molecules.
In this study, the research team used two gases, methane and ethane, which have lower equilibrium conditions compared to hydrogen as thermodynamic stabilizers. As a result, they succeeded in stably storing the hydrogen-natural gas compound in hydrates. According to the composition ratio of methane and ethane, structure I or II hydrates can be formed, both of which can stably store hydrogen-natural gas in low-pressure conditions.
The research team found that two hydrogen molecules are stored in small cages in tuned structure I hydrates, while up to three hydrogen molecules can be stored in both small and large cages in tuned structure II hydrates. Hydrates can store gas up to about 170-times its volume and the natural gas used as thermodynamic stabilizers in this study can also be used as an energy source.
The research team developed technology to produce hydrates from ice, produced hydrogen-natural gas hydrates by substitution, and successfully observed that the tuning phenomenon only occurs when hydrogen is involved in hydrate formation from the start for both structures of hydrates.
They expect that the findings can be applied to not only an energy-efficient gas storage material, but also a smart platform to utilize hydrogen natural gas blends, which can serve as a new alternative energy source with targeted hydrogen contents by designing synthetic pathways of mixed gas hydrates.
The research was published online in Energy Storage Materials on June 6, with the title ‘One-step formation of hydrogen clusters in clathrate hydrates stabilized via natural gas blending’.
Professor Lee said, “HNGB will utilize the existing natural gas infrastructure for transportation, so it is very likely that we can commercialize this hydrate system. We are investigating the kinetic performance through a follow-up strategy to increase the volume of gas storage.
This study was funded by the National Research Foundation of Korea and BK21 plus program.
(Figure1. Schematics showing the storage method for hydrogen in a natural gas hydrate using a substitution method and storage method directly from ice to a hydrogen-natural gas hydrate.)
(Figure 2. Artificially synthesized and dissociated hydrogen-natural gas hydrates. The Raman spectra of tuned sI and sII hydrate showing the hydrogen clusters in each cage.)
2019.06.21 View 43791 -
Professor Ji-Hyun Lee Awarded the Sasada Prize
Professor Ji-Hyun Lee from the Graduate School of Culture Technology was awarded the Sasada Prize during the 24th annual Conference of Computer-Aided Architectural Design Research in Asia (CAADRIA) held in Wellington, New Zealand on April 15.
The Sasada Award honors the late Professor Tsuyoshi Sasada (1941-2005), the former Professor of Osaka University and co-founder and fellow of CAADRIA. It is given to an individual who has contributed to the next generation of researchers and academics, to the wider profession and practice in computer-aided design and research, and has earned recognition in the academic community.
Professor Lee was recognized for her development of CAAD (Computer-Aided Architectural Design) through her research work on the land price precision system using case-based reasoning. Her research team proposed a model for estimating the average apartment price in an administrative district after collecting 40 variables from the six major Korean cities, excluding Seoul and Ulsan. Their follow-up studies showed the possibility of replacing existing experts’ predictions.
Professor Lee has been steadily researching for 20 years on case-based reasoning (CBR), a field of artificial intelligence, and has published more than 40 papers in the field of CBR. Meanwhile, the CAAD Future 2019 event will be held at KAIST in June.
2019.04.23 View 8999