Streamlining Process of Materials Discovery

Korea Advanced Institute of Science and Technology

The supplies platform M3I3 reduces the time for supplies discovery by reverse engineering future supplies utilizing multiscale/multimodal imaging and machine studying of the processing-structure-properties relationship

Developing new supplies and novel processes has continued to alter the world. The M3I3 Initiative at KAIST has led to new insights into advancing supplies growth by implementing breakthroughs in supplies imaging which have created a paradigm shift within the discovery of supplies. The Initiative options the multiscale modeling and imaging of construction and property relationships and supplies hierarchies mixed with the newest material-processing knowledge.

The analysis group led by Professor Seungbum Hong analyzed the supplies analysis initiatives reported by main world institutes and analysis teams, and derived a quantitative mannequin utilizing machine studying with a scientific interpretation. This course of embodies the analysis aim of the M3I3: Materials and Molecular Modeling, Imaging, Informatics and Integration.

The researchers mentioned the function of multiscale supplies and molecular imaging mixed with machine studying and in addition offered a future outlook for developments and the most important challenges of M3I3. By constructing this mannequin, the analysis group envisions creating desired units of properties for supplies and acquiring 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.”

Figure 1. Schematic diagram of the M3I3 Flagship Project. This project aims to achieve the seamless integration of the multiscale

One of the examples that reveals the ability of structure-property imaging on the nanoscale is the event of future supplies for rising nonvolatile reminiscence units. Specifically, the analysis group targeted on microscopy utilizing photons, electrons, and bodily probes on the multiscale structural hierarchy, in addition to structure-property relationships to boost the efficiency of reminiscence units.

“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 analysis group has constructed a data-driven experimental design based mostly on conventional NCM (nickel, cobalt, and manganese) cathode supplies. With this, the analysis group expanded their future route for attaining even greater discharge capability, which will be realized by way of Li-rich cathodes.

However, one of many main challenges was the limitation of obtainable knowledge that describes the Li-rich cathode properties. To mitigate this drawback, the researchers proposed two options: First, they need to construct a machine-learning-guided knowledge generator for knowledge augmentation. Second, they’d use a machine-learning technique based mostly on ‘transfer learning.’ Since the NCM cathode database shares a typical function with a Li-rich cathode, one might contemplate repurposing the NCM skilled mannequin for helping the Li-rich prediction. With the pretrained mannequin and switch studying, the group expects to attain excellent predictions for Li-rich cathodes even with the small knowledge set.

With advances in experimental imaging and the supply of well-resolved info and massive knowledge, together with important advances in high-performance computing and a worldwide thrust towards a normal, collaborative, integrative, and on-demand analysis platform, there’s a clear confluence within the required capabilities of advancing the M3I3 Initiative.

Professor Hong stated, “Once we succeed in using the inverse “property−structure−processing” solver to develop cathode, anode, electrolyte, and membrane supplies for top vitality density Li-ion batteries, we are going to develop our scope of supplies to battery/gas cells, aerospace, cars, meals, medication, and beauty supplies.”

The assessment was revealed in ACS Nano in March. This research was carried out by 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 on 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.


“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, Ok. 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)

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