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Samsung AI Challenge (Materials Discovery) 3rd place solution

Type
Resource
Language
๐Ÿ‡บ๐Ÿ‡ธ
Latest checked date
2022/09/16
Status
Done
1 more property

Introduction

AI ํ•ด์ปคํ†ค ํ”Œ๋žซํผ, Dacon์—์„œ 2022๋…„์— ์ง„ํ–‰ํ–ˆ๋˜ Samsung AI Challenge (์‚ผ์„ฑ์ „์ž ์ข…ํ•ฉ๊ธฐ์ˆ ์› ์ฃผ์ตœ) ์ค‘ Materials Discovery์— ์—ฐ๊ตฌ์‹ค ๋™๋ฃŒ๋“ค๊ณผ ์ฐธ์—ฌํ•˜์˜€์Šต๋‹ˆ๋‹ค.
๋ถ„์ž์˜ 3D ์ขŒํ‘œ๋ฅผ ์‚ฌ์šฉํ•ด Reorganization Energy๋ฅผ ์˜ˆ์ธกํ•˜๋Š” AI ์•Œ๊ณ ๋ฆฌ์ฆ˜ ๊ฐœ๋ฐœ์ด ๋ชฉํ‘œ์˜€์Šต๋‹ˆ๋‹ค.
3D ์ขŒํ‘œ๋Š” ๋“ค๋œฌ ์ƒํƒœ(excited state)์™€ ๋ฐ”๋‹ฅ ์ƒํƒœ(ground state) ๋‘ ๊ฐ€์ง€๊ฐ€ ์ฃผ์–ด์กŒ๊ณ , reorganization energy (ฮปg=Eโˆ—gโˆ’Eg,ฮปex=Eโˆ—exโˆ’Eex\lambda_g=E_{*g}-E_g, \lambda_{ex}=E_{*ex} - E_{ex}) ๋‘ ๊ฐ€์ง€๊ฐ€ label๋กœ ์ฃผ์–ด์กŒ์Šต๋‹ˆ๋‹ค.
์ „๋ฐ˜์ ์ธ ๋ชจ๋ธ ๊ตฌ์กฐ๋Š” GEM (Nature Machine Intelligence, 2022)์˜ GeoGNN ์„ ์‚ฌ์šฉํ•˜์˜€์Šต๋‹ˆ๋‹ค.

Official Source Code

2022-samsung-ai-challenge
DanYeong-Lee
โ€ข
๋Œ€ํšŒ์— ์ œ์ถœํ•œ source code์ž…๋‹ˆ๋‹ค.

Powerpoint slide

Dacon_Samsung2022_cgu.pptx
1839.9KB
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Challenge ์ข…๋ฃŒ ํ›„ ์‚ผ์„ฑ ์ข…ํ•ฉ ๊ธฐ์ˆ ์›์˜ ์ดˆ์ฒญ์„ ๋ฐ›์•„ ๋ฐœํ‘œํ•œ ๋ฐœํ‘œ์ž๋ฃŒ ์ž…๋‹ˆ๋‹ค.
20221012_แ„€แ…ฎแ„Œแ…ฅแ†ผแ„’แ…งแ†ซ_GEM_review.pptx
3947.2KB
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GEM ๋…ผ๋ฌธ ๋ฆฌ๋ทฐ ์Šฌ๋ผ์ด๋“œ ์ž…๋‹ˆ๋‹ค.