Research
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Streamlining the Process of Materials Discovery
The materials platform M3I3 reduces the time for materials discovery by reverse engineering future materials using multiscale/multimodal imaging and machine learning of the processing-structure-properties relationship
Developing new materials and novel processes has continued to change the world. The M3I3 Initiative at KAIST has led to new insights into advancing materials development by implementing breakthroughs in materials imaging that have created a paradigm shift in the discovery of materials. The Initiative features the multiscale modeling and imaging of structure and property relationships and materials hierarchies combined with the latest material-processing data.
The research team led by Professor Seungbum Hong analyzed the materials research projects reported by leading global institutes and research groups, and derived a quantitative model using machine learning with a scientific interpretation. This process embodies the research goal of the M3I3: Materials and Molecular Modeling, Imaging, Informatics and Integration.
The researchers discussed the role of multiscale materials and molecular imaging combined with machine learning and also presented a future outlook for developments and the major challenges of M3I3. By building this model, the research team envisions creating desired sets of properties for materials and obtaining the optimum processing recipes to synthesize them.
“The development of various microscopy and diffraction tools with the ability to map the structure, property, and performance of materials at multiscale levels and in real time enabled us to think that materials imaging could radically accelerate materials discovery and development,” says Professor Hong.
“We plan to build an M3I3 repository of searchable structural and property maps using FAIR (Findable, Accessible, Interoperable, and Reusable) principles to standardize best practices as well as streamline the training of early career researchers.”
One of the examples that shows the power of structure-property imaging at the nanoscale is the development of future materials for emerging nonvolatile memory devices. Specifically, the research team focused on microscopy using photons, electrons, and physical probes on the multiscale structural hierarchy, as well as structure-property relationships to enhance the performance of memory devices.
“M3I3 is an algorithm for performing the reverse engineering of future materials. Reverse engineering starts by analyzing the structure and composition of cutting-edge materials or products. Once the research team determines the performance of our targeted future materials, we need to know the candidate structures and compositions for producing the future materials.”
The research team has built a data-driven experimental design based on traditional NCM (nickel, cobalt, and manganese) cathode materials. With this, the research team expanded their future direction for achieving even higher discharge capacity, which can be realized via Li-rich cathodes.
However, one of the major challenges was the limitation of available data that describes the Li-rich cathode properties. To mitigate this problem, the researchers proposed two solutions: First, they should build a machine-learning-guided data generator for data augmentation. Second, they would use a machine-learning method based on ‘transfer learning.’ Since the NCM cathode database shares a common feature with a Li-rich cathode, one could consider repurposing the NCM trained model for assisting the Li-rich prediction. With the pretrained model and transfer learning, the team expects to achieve outstanding predictions for Li-rich cathodes even with the small data set.
With advances in experimental imaging and the availability of well-resolved information and big data, along with significant advances in high-performance computing and a worldwide thrust toward a general, collaborative, integrative, and on-demand research platform, there is a clear confluence in the required capabilities of advancing the M3I3 Initiative.
Professor Hong said, “Once we succeed in using the inverse “property−structure−processing” solver to develop cathode, anode, electrolyte, and membrane materials for high energy density Li-ion batteries, we will expand our scope of materials to battery/fuel cells, aerospace, automobiles, food, medicine, and cosmetic materials.”
The review was published in ACS Nano in March. This study was conducted through collaborations with Dr. Chi Hao Liow, Professor Jong Min Yuk, Professor Hye Ryung Byon, Professor Yongsoo Yang, Professor EunAe Cho, Professor Pyuck-Pa Choi, and Professor Hyuck Mo Lee at KAIST, Professor Joshua C. Agar at Lehigh University, Dr. Sergei V. Kalinin at Oak Ridge National Laboratory, Professor Peter W. Voorhees at Northwestern University, and Professor Peter Littlewood at the University of Chicago (Article title: Reducing Time to Discovery: Materials and Molecular Modeling, Imaging, Informatics, and Integration).This work was supported by the KAIST Global Singularity Research Program for 2019 and 2020.
Publication:
“Reducing Time to Discovery: Materials and Molecular Modeling, Imaging, Informatics and Integration,” S. Hong, C. H. Liow, J. M. Yuk, H. R. Byon, Y. Yang, E. Cho, J. Yeom, G. Park, H. Kang, S. Kim, Y. Shim, M. Na, C. Jeong, G. Hwang, H. Kim, H. Kim, S. Eom, S. Cho, H. Jun, Y. Lee, A. Baucour, K. Bang, M. Kim, S. Yun, J. Ryu, Y. Han, A. Jetybayeva, P.-P. Choi, J. C. Agar, S. V. Kalinin, P. W. Voorhees, P. Littlewood, and H. M. Lee, ACS Nano 15, 3, 3971–3995 (2021) https://doi.org/10.1021/acsnano.1c00211
Profile:
Seungbum Hong, PhD
Associate Professor
seungbum@kaist.ac.kr
http://mii.kaist.ac.kr
Department of Materials Science and Engineering
KAIST
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2021.04.05 View 13027 -
Highly Deformable Piezoelectric Nanotruss for Tactile Electronics
With the importance of non-contact environments growing due to COVID-19, tactile electronic devices using haptic technology are gaining traction as new mediums of communication.
Haptic technology is being applied in a wide array of fields such as robotics or interactive displays. haptic gloves are being used for augmented information communication technology. Efficient piezoelectric materials that can convert various mechanical stimuli into electrical signals and vice versa are a prerequisite for advancing high-performing haptic technology.
A research team led by Professor Seungbum Hong confirmed the potential of tactile devices by developing ceramic piezoelectric materials that are three times more deformable. For the fabrication of highly deformable nanomaterials, the research team built a zinc oxide hollow nanostructure using proximity field nanopatterning and atomic layered deposition. The piezoelectric coefficient was measured to be approximately 9.2 pm/V and the nanopillar compression test showed an elastic strain limit of approximately 10%, which is more than three times greater than that of the bulk zinc oxide one.
Piezoelectric ceramics have a high piezoelectric coefficient with a low elastic strain limit, whereas the opposite is true for piezoelectric polymers. Therefore, it has been very challenging to obtain good performance in both high piezoelectric coefficients as well as high elastic strain limits. To break the elastic limit of piezoelectric ceramics, the research team introduced a 3D truss-like hollow nanostructure with nanometer-scale thin walls.
According to the Griffith criterion, the fracture strength of a material is inversely proportional to the square root of the preexisting flaw size. However, a large flaw is less likely to occur in a small structure, which, in turn, enhances the strength of the material. Therefore, implementing the form of a 3D truss-like hollow nanostructure with nanometer-scale thin walls can extend the elastic limit of the material. Furthermore, a monolithic 3D structure can withstand large strains in all directions while simultaneously preventing the loss from the bottleneck. Previously, the fracture property of piezoelectric ceramic materials was difficult to control, owing to the large variance in crack sizes. However, the research team structurally limited the crack sizes to manage the fracture properties.
Professor Hong’s results demonstrate the potential for the development of highly deformable ceramic piezoelectric materials by improving the elastic limit using a 3D hollow nanostructure. Since zinc oxide has a relatively low piezoelectric coefficient compared to other piezoelectric ceramic materials, applying the proposed structure to such components promised better results in terms of the piezoelectric activity.
“With the advent of the non-contact era, the importance of emotional communication is increasing. Through the development of novel tactile interaction technologies, in addition to the current visual and auditory communication, mankind will enter a new era where they can communicate with anyone using all five senses regardless of location as if they are with them in person,” Professor Hong said.
“While additional research must be conducted to realize the application of the proposed designs for haptic enhancement devices, this study holds high value in that it resolves one of the most challenging issues in the use of piezoelectric ceramics, specifically opening new possibilities for their application by overcoming their mechanical constraints.
The research was reported in Nano Energy and supported by the Ministry of Science and ICT, the Korea Research Foundation, and the KAIST Global Singularity Research Project.
-Profile: Professor Seungbum Hong
seungbum@kaist.ac.kr
http://mii.kaist.ac.kr/
Department of Materials Science and Engineering
KAIST
2021.02.02 View 10522 -
Professor Bumjoon Kim Named Scientist of the Month
Professor Bumjoon Kim from the Department of Chemical and Biomolecular Engineering won January’s Scientist of the Month Award presented by the Ministry of Science and ICT (MSIT) and the National Research Foundation of Korea (NRF) on January 6. Professor Kim also received 10 million won in prize money.
Professor Kim was recognized for his research in the field of fuel cells. Since the first paper on fuel cells was published in 1839 by the German chemist Friedrich Schonbein, there has been an increase in the number of fields in which fuel cells are used, including national defense, aerospace engineering, and autonomous vehicles.
Professor Kim developed carbonized block copolymer particles with high durability and a high-performance fuel cell. Block copolymers are two different polymers cross-linked into a chain structure. Various nanostructures can be made effectively by using the attractive and repulsive forces between the chains.
Professor Kim used the membrane emulsification technique, employing a high-performance separation membrane to develop a platform that makes the mass production of highly durable carbonized particles possible, which he then used to develop high-performance energy devices like fuel cells.
The carbonized particles designed by Professor Kim and his research team were used to create the world’s more durable fuel cells that boast outstanding performance while using only five percent of the costly platinum needed for existing commercialized products.
The team’s research results were published in the Journal of the American Chemical Society and Energy Environmental Science in May and July of last year.
“We have developed a fuel cell that ticks all the boxes including performance, durability, and cost,” said Professor Kim. “Related techniques will not be limited to fuel cells, but could also be applied to the development of various energy devices like solar cells and secondary cells,” he added.
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2021.01.22 View 11467 -
Researchers Report Longest-lived Aqueous Flow Batteries
New technology to overcome the life limit of next-generation water-cell batteries
A research team led by Professor Hee-Tak Kim from the Department of Chemical and Biomolecular Engineering has developed water-based zinc/bromine redox flow batteries (ZBBs) with the best life expectancy among all the redox flow batteries reported by identifying and solving the deterioration issue with zinc electrodes.
Professor Kim, head of the Advanced Battery Center at KAIST's Nano-fusion Research Institute, said, "We presented a new technology to overcome the life limit of next-generation water-cell batteries. Not only is it cheaper than conventional lithium-ion batteries, but it can contribute to the expansion of renewable energy and the safe supply of energy storage systems that can run with more than 80 percent energy efficiency."
ZBBs were found to have stable life spans of more than 5,000 cycles, even at a high current density of 100 mA/cm2. It was also confirmed that it represented the highest output and life expectancy compared to Redox flow batteries (RFBs) reported worldwide, which use other redox couples such as zinc-bromine, zinc-iodine, zinc-iron, and vanadium.
Recently, more attention has been focused on energy storage system (ESS) that can improve energy utilization efficiency by storing new and late-night power in large quantities and supplying it to the grid if necessary to supplement the intermittent nature of renewable energy and meet peak power demand.
However, lithium-ion batteries (LIBs), which are currently the core technology of ESSs, have been criticized for not being suitable for ESSs, which store large amounts of electricity due to their inherent risk of ignition and fire. In fact, a total of 33 cases of ESSs using LIBs in Korea had fire accidents, and 35% of all ESS facilities were shut down. This is estimated to have resulted in more than 700 billion won in losses.
As a result, water-based RFBs have drawn great attention. In particular, ZBBs that use ultra-low-cost bromide (ZnBr2) as an active material have been developed for ESSs since the 1970s, with their advantages of high cell voltage, high energy density, and low price compared to other RFBs. Until now, however, the commercialization of ZBBs has been delayed due to the short life span caused by the zinc electrodes. In particular, the uneven "dendrite" growth behavior of zinc metals during the charging and discharging process leads to internal short circuits in the battery which shorten its life.
The research team noted that self-aggregation occurs through the surface diffusion of zinc nuclei on the carbon electrode surface with low surface energy, and determined that self-aggregation was the main cause of zinc dendrite formation through quantum mechanics-based computer simulations and transmission electron microscopy. Furthermore, it was found that the surface diffusion of the zinc nuclei was inhibited in certain carbon fault structures so that dendrites were not produced.
Single vacancy defect, where one carbon atom is removed, exchanges zinc nuclei and electrons, and is strongly coupled, thus inhibiting surface diffusion and enabling uniform nuclear production/growth. The research team applied carbon electrodes with high density fault structure to ZBBs, achieving life characteristics of more than 5,000 cycles at a high charge current density (100 mA/cm2), which is 30 times that of LIBs.
This ESS technology, which can supply eco-friendly electric energy such as renewable energy to the private sector through technology that can drive safe and cheap redox flow batteries for long life, is expected to draw attention once again.
Publication:
Ju-Hyuk Lee, Riyul Kim, Soohyun Kim, Jiyun Heo, Hyeokjin Kwon, Jung Hoon Yang, and Hee-Tak Kim. 2020. Dendrite-free Zn electrodeposition triggered by interatomic orbital hybridization of Zn and single vacancy carbon defects for aqueous Zn-based flow batteries. Energy and Environmental Science, 2020, 13, 2839-2848.
Link to download the full-text paper:http://xlink.rsc.org/?DOI=D0EE00723D
Profile: Prof. Hee-Tak Kimheetak.kim@kaist.ac.krhttp://eed.kaist.ac.krAssociate ProfessorDepartment of Chemical & Biomolecular EngineeringKAIST
2020.12.16 View 12799 -
KAIST and Google Partner to Develop AI Curriculum
Two KAIST professors, Hyun Wook Ka from the School of Transdisciplinary Studies and Young Jae Jang from the Department of Industrial and Systems Engineering, were recipients of Google Education Grants that will support the development of new AI courses integrating the latest industrial technology. This collaboration is part of the KAIST-Google Partnership, which was established in July 2019 with the goal of nurturing AI talent at KAIST.
The two proposals -- Professor Ka’s ‘Cloud AI-Empowered Multimodal Data Analysis for Human Affect Detection and Recognition’ and Professor Jang’s ‘Learning Smart Factory with AI’-- were selected by the KAIST Graduate School of AI through a school-wide competition held in July. The proposals then went through a final review by Google and were accepted. The two professors will receive $7,500 each for developing AI courses using Google technology for one year.
Professor Ka’s curriculum aims to provide a rich learning experience for students by providing basic knowledge on data science and AI and helping them obtain better problem solving and application skills using practical and interdisciplinary data science and AI technology.
Professor Jang’s curriculum is designed to solve real-world manufacturing problems using AI and it will be field-oriented. Professor Jang has been managing three industry-academic collaboration centers in manufacturing and smart factories within KAIST and plans to develop his courses to go beyond theory and be centered on case studies for solving real-world manufacturing problems using AI.
Professor Jang said, “Data is at the core of smart factories and AI education, but there is often not enough of it for the education to be effective. The KAIST Advanced Manufacturing Laboratory has a testbed for directly acquiring data generated from real semiconductor automation equipment, analyzing it, and applying algorithms, which enables truly effective smart factory and AI education.”
KAIST signed a partnership with Google in July 2019 to foster global AI talent and is operating various programs to train AI experts and support excellent AI research for two years.
The Google AI Focused Research Award supports world-class faculty performing cutting-edge research and was previously awarded to professors Sung Ju Hwang from the Graduate School of AI and Steven Whang from the School of Electrical Engineering along with Google Cloud Platform (GCP) credits. These two professors have been collaborating with Google teams since October 2018 and recently extended their projects to continue through 2021.
In addition, a Google Ph.D. Fellowship was awarded to Taesik Gong from the School of Computing in October this year, and three Student Travel Grants were awarded to Sejun Park from the School of Electrical Engineering, Chulhyung Lee from the Department of Mathematical Sciences, and Sangyun Lee from the School of Computing earlier in March. Five students were also recommended for the Google Internship program in March.
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2020.12.11 View 11727 -
Scientist of October: Professor Jungwon Kim
Professor Jungwon Kim from the Department of Mechanical Engineering was selected as the ‘Scientist of the Month’ for October 2020 by the Ministry of Science and ICT and the National Research Foundation of Korea. Professor Kim was recognized for his contributions to expanding the horizons of the basics of precision engineering through his research on multifunctional ultrahigh-speed, high-resolution sensors. He received 10 million KRW in prize money.
Professor Kim was selected as the recipient of this award in celebration of “Measurement Day”, which commemorates October 26 as the day in which King Sejong the Great established a volume measurement system.
Professor Kim discovered that the time difference between the pulse of light created by a laser and the pulse of the current produced by a light-emitting diode was as small as 100 attoseconds (10-16 seconds). He then developed a unique multifunctional ultrahigh-speed, high-resolution Time-of-Flight (TOF) sensor that could take measurements of multiple points at the same time by sampling electric light. The sensor, with a measurement speed of 100 megahertz (100 million vibrations per second), a resolution of 180 picometers (1/5.5 billion meters), and a dynamic range of 150 decibels, overcame the limitations of both existing TOF techniques and laser interferometric techniques at the same time. The results of this research were published in Nature Photonics on February 10, 2020.
Professor Kim said, “I’d like to thank the graduate students who worked passionately with me, and KAIST for providing an environment in which I could fully focus on research. I am looking forward to the new and diverse applications in the field of machine manufacturing, such as studying the dynamic phenomena in microdevices, or taking ultraprecision measurement of shapes for advanced manufacturing.”
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2020.10.15 View 11286 -
Singularity Professors Represent the Future of Research at KAIST
KAIST will launch a Singularity Professor track, which gives more freedom to researchers for pursuing their research goal. This more flexible and creative research environment institutionally supports researchers as they dive deeper into their research for a longer period of time without any strings attached.
The track was established in an effort to ensure more competitive researchers who can lead the way for new advances in science and technology. This innovative research initiative is part of KAIST’s expansive effort to envision and position itself to build global research competitiveness in the wake of its 50th anniversary in 2021 and beyond.
From this year, KAIST will select two to three research faculty for this special track with full-scale funding for 10 years. Singularity Professors will have their annual performance evaluations waived for 10 years. Instead, their research will be reviewed in their fifth year. The professors in this track will not participate in government-funded R&D projects and be fully funded by KAIST’s endowment.
In addition to those newly hired into this track, Singularity Professorships are opens to existing faculty members. The selection criteria are very simple but highly demanding: one who can pivot an existing academic paradigm or invent a new discipline by presenting a novel scientific theory.
KAIST recently hosted a briefing session for current faculty members and encouraged them to apply for the new track. As part of the selection criteria, the research topic’s innovativeness, feasibility, and appropriateness will be major factors for this track. Employment under this track will continue for up to 20 years. After receiving an evaluation of Very Satisfactory at the end of first ten-year contract, another ten years will be added.
President Sung-Chul Shin, who has pushed for this system since he took office in 2017, said during the briefing session, “It takes quite a long time to bear fruit in academics, especially in science. I am very delighted that KAIST is paving the way for building a longer-term research environment which allows full and longer commitments for research that the faculty is excited to try. That’s the first step to sow the seeds for bearing fruit in academics, especially in science.”
This is a paradigm shift to embrace transformation in a new era. The new institutional strategy supports the change from a fast follower to a first mover during these technologically turbulent times. Under its Global Singularity Research Projects initiative, KAIST already selected focus research topics in the most challenging as well as most creative fields of neuro-rehabilitation, new materials, and molecular optogenetics.
“Especially in the post-COVID era, we have a very clear mission for the world. Our knowledge should translate into global value that can benefit those suffering from this pandemic, and mitigate the inequity coming from the digital discrepancies,” President Shin added.
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2020.07.21 View 8445 -
KAIST Elected to Universities Space Research Association Membership
KAIST joined the Universities Space Research Association (USRA) on May 4, and brought the Association to a total of 113 member universities. The expertise KAIST brings will broaden the Association’s collective strength in space-related science, technology, and engineering worldwide. Professor Hyosang Yoon from the Department of Aerospace Engineering will serve as the representative of KAIST to USRA.
KAIST was selected by USRA’s current university members, in recognition of its significant commitment in, and contributions to, the fields of space and aerospace research. Especially, KAIST have developed Korea's first satellite, KITSAT-1 in 1992, which paved the way for space research in Korea and helped the nation strengthen technological competitiveness in that field.
USRA was established in 1969 under the auspices of the National Academy of Sciences (NAS) of the United States. It is a non-profit corporation chartered to advance space-related science, technology, and engineering. USRA operates scientific institutes and facilities, and conducts other major research and educational programs, using federal funding. USRA also engages the university community and employs in-house scientific leadership, innovative research and development, and project management expertise.
USRA’s President and CEO Dr. Jeffrey A. Isaacson said in his announcement, “We are delighted to welcome these two renowned universities as members. We look forward to their active engagement with, and contributions to, our Association.” President Isaacson visited KAIST on December 10 last year to discuss possible collaborations between two organizations.
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2020.05.29 View 7153 -
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 5468 -
Professor Youngchul Kim Joins Presidential Commission on Architecture Policy
Professor Youngchul Kim from the Department of Civil and Environmental Engineering, who is also the Director of the Smart City Research Center at KAIST, was appointed as a commissioner of the 6th Presidential Commission on Architecture Policy on May 19. Professor Kim will contribute to coordinating and deliberating national architecture and urban development policies. He will serve a two-year term beginning this month.
The Presidential Commission on Architecture Policy is made up of 30 commissioners. Nineteen members, including Professor Kim, are experts from the private sector, and the rest include the Minister of Land, Infrastructure, and Transport, the Minister for Environment, and other government officials. The non-governmental commissioners represent a diverse mixture of genders, ages, and regions for the balanced development of the nation.
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2020.05.21 View 6799 -
The 10th KINC Fusion Research Awardees
The KAIST Institute for NanoCentury (KINC) recognized three distinguished researchers whose convergence studies made significant impacts. The KINC presented the 10th KINC Fusion Research Awards during a ceremony that took place at KAIST’s main campus in Daejeon on May 19.
This year’s ‘best’ convergence research award went to a joint research group led by Professor Hee Tak Kim from the Department of Chemical and Biomolecular Engineering and Professor Sang Ouk Kim from the Department of Materials Science and Engineering. Their research, featured in the December 27 issue of Advanced Materials as a front cover article last year, introduced the world’s first high-energy efficiency, membraneless, flowless, zinc-bromine battery. This study, in which research professor Gyoung Hwa Jeong, postdoctoral researcher Yearin Byun, and PhD candidate Ju-Hyuck Lee took part as co-lead authors, is deemed as an example of a best practice in convergence research in which two groups’ respective expertise in the fields of carbon materials and electrochemical analysis created a synergistic effect.
Professor Bumjoon Kim from the Department of Chemical and Biomolecular Engineering was also recognized for having published the most interdisciplinary research papers on polymer electronics and nanomaterials at home and abroad.
Professor Hee-Tae Jung, the Director of KINC and the host of the KINC Fusion Research Awards, said, “The KINC is happy to announce the 10th awardees in nano-fusion research this year. Since convergence is crucial for making revolutionary changes, the importance of convergence studies should be recognized. Our institute will spare no effort to create a research environment suitable for convergence studies, which will be crucial for making a significant difference.”
The KINC was established in June 2006 under the KAIST Institute with the mission of facilitating convergence studies by tearing down boarders among departments and carrying out interdisciplinary joint research. Currently, the institute is comprised of approximately 90 professors from 13 departments. It aims to become a hub of university institutes for nano-fusion research.
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2020.05.19 View 13565 -
Hubo Debuts as a News Anchor
HUBO, a humanoid robot developed by Professor Jun-Ho Oh’s team, made its debut as a co-anchor during the TJB prime time news 8 on May 14.
“Un-contact" became the new normal after Covid-19 and many business solutions are being transformed using robotics. HUBO made two news reports on contactless services using robots in medical, manufacturing, and logistics industries. HUBO 2, the second generation of HUBO, appeared as a special anchor on the local broadcasting network’s special program in celebration of its 25th anniversary.
HUBO is the champion of the 2015 DARPA Robotics Challenge held in the USA. Its FX-2 riding robot also participated in the Olympic torch relay during the 2018 PyeongChang Winter Olympics.
Click here to watch a full video of HUBO anchoring the news.
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2020.05.14 View 11616