★Research Field

1. AI for Science:
   Dedicated to addressing complex scientific challenges through artificial intelligence technologies.

• Data-Driven Physical Modeling: Combines deep learning with the Schrödinger equation (Density Functional Theory, DFT) to develop efficient and accurate physical models, uncovering the mysteries of nature.

• Material Design and Optimization: Leverages machine learning algorithms to predict and optimize the structure and properties of novel materials, accelerating the material development lifecycle.

2. Generative Model Approaches:

• Applications of diffusion models and conditional diffusion models in generating materials and chemical/drug molecules.

• Research on utilizing generative models for strategy optimization and reward design.

3. AI Agents and Reinforcement Learning:
   Focused on constructing domain-specific intelligent agents.

★Publications

1. YOLO-MST: Multiscale deep learning method for infrared small target detection based on super-resolution and YOLO T Yue, X Lu, J Cai, Y Chen, S Chu arXiv preprint arXiv:2412.19878(to be published in Optics and Laser Technology)，2025

2. Discovery of 2D Materials via Symmetry-Constrained Diffusion Model S Xu, S Chu, R Mrad, Z Zhang, Z Li, R Jiao, Y Chen arXiv preprint arXiv:2412.18414(to be published), 2025

3. Generative design of crystal structures by point cloud representations and diffusion model Z Li, R Mrad, R Jiao, G Huang, J Shan, S Chu, Y Chen iScience 28 (1)，2025

4. The studies of topological phases and energy braiding of non-Hermitian models using machine learning S Shi, S Chu, Y Xie, Y Chen Physica Scripta 100 (1), 015957，2024

5. Shibing Chu, Zhelin Li, Rami Mrad, Qiuyu Gao, M Idrees*,Universality of Optoelectronic and Thermoelectric Properties of Novel Two-Dimensional CrSiM2N (M= As, P and N= Se, Te) Monolayers and their vdWHs with MoTe2, Solid State Communications,115581,6,2024

6. Hongfei Zhang, Shuwei Cheng, Yuanping Chen, Shibing Chu*,Modulating electronic structure by interlayer spacing and twist on bilayer bismuthine, Journal of Physics: Condensed Matter36(33),335502,5,2024

7. Shibing Chu, Qiuyu Gao*,Unveiling the Low-Lying Spin States of [Fe3S4] Clusters via the Extended Broken-Symmetry Method, Molecules29(9),2152,5,2024

8. Shuwei Cheng, Zhelin Li, Hongfei Zhang, Xiaohong Yan, Shibing Chu*,Discovery of magnesium-aluminum alloys by generative model and automatic differentiation approach, Modelling and Simulation in Materials Science and Engineering32(4),045008,4,2024

9. Caihua Wang, Yangyang Wan, Shaokang Yang, Yuee Xie, Shibing Chu, Yuanping Chen, Xiaohong Yan*,Revealing the Untapped Potential of Photocatalytic Overall Water Splitting in Metal Organic Frameworks, Advanced Functional Materials34(13),2313596,3,2024

10. Zhelin Li, Rami Mrad, Runxian Jiao, Guan Huang, Jun Shan, Shibing Chu, Yuanping Chen*,Generative Design of Crystal Structures by Point Cloud Representations and Diffusion Model, arXiv preprint arXiv:2401.13192,1,2024

11. Guan Huang, Lichuan Zhang, Shibing Chu, Yuee Xie, Yuanping Chen*,A highly ductile carbon material made of triangle rings: A study of machine learning, Applied Physics Letters124(4),1,2024

12. Duo Zhang, Yinnian Liu, Yun Zhao, Jian Liang, Boyuan Sun, Shibing Chu*,Algorithm Research on Detail and Contrast Enhancement of High Dynamic Infrared Images, Applied Sciences13(23),12649,11,2023

13. S.B. Chu, D Bovi, F Cappelluti, AG Orellana, H Martin, L Guidoni*,Effects of static correlation between spin centers in multicenter transition metal complexes, Journal of chemical theory and computation 13 (10), 4675-4683,8,2017

14. S.B. Chu, E Coccia, M Barborini, L Guidoni*,Role of electron correlation along the water splitting reaction,Journal of chemical theory and computation 12 (12), 5803-5810,42016

15. S.B. Chu, L Hu, X Hu, M Yang, J Deng*,Titanium-embedded graphene as high-capacity hydrogen-storage media,International journal of hydrogen energy 36 (19), 12324-12328,67,2011

16. S.B. Chu, X Hu, C Du, X Wu, Y Dai, L Hu, J Deng*, Y Feng,Open space for the physisorption of H2: cointercalation of graphite with Li, Ti metal atoms and ethylene molecules,International journal of hydrogen energy 35 (3), 1280-1284,17,2010

17. XP Wei, JB Deng, GY Mao, SB Chu, XR Hu*,Half-metallic properties for the Ti2YZ (Y= Fe, Co, Ni, Z= Al, Ga, In) Heusler alloys: a first-principles study,Intermetallics 29, 86-91,106,2012

18. XP Wei, JB Deng, SB Chu, GY Mao, LB Hu, MK Yang, XR Hu*,A first principles study on the full-Heusler compound Mn2CuSb,Computational Materials Science 50 (3), 1175-1178,30,2011

19. XP Wei, JB Deng, SB Chu, GY Mao, T Lei, XR Hu*,Half-metallic ferrimagnetism in Full-Heusler alloy Mn2CuMg,Journal of magnetism and magnetic materials 323 (1), 185-188,23,2011

20. X.P. Wei, S.B. Chu, GY Mao, H Deng, T Lei, XR Hu*,First-principles study of properties of Mn2ZnMg alloy,Journal of magnetism and magnetic materials 323 (17), 2295-2299,15,2011

1.google scholar   https://scholar.google.com/citations?user=2evllU0AAAAJ&hl=en

2.   Researchgate: https://www.researchgate.net/profile/Shibing_Chu