Inverse Materials Design by Large Language Model-Assisted Generative Framework
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arXiv
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| Main Authors: | , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866910843868807168 |
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| author | Hao, Yun Fan, Che Ye, Beilin Lu, Wenhao Lu, Zhen Zhao, Peilin Gao, Zhifeng Wu, Qingyao Liu, Yanhui Wen, Tongqi |
| author_facet | Hao, Yun Fan, Che Ye, Beilin Lu, Wenhao Lu, Zhen Zhao, Peilin Gao, Zhifeng Wu, Qingyao Liu, Yanhui Wen, Tongqi |
| contents | Deep generative models hold great promise for inverse materials design, yet their efficiency and accuracy remain constrained by data scarcity and model architecture. Here, we introduce AlloyGAN, a closed-loop framework that integrates Large Language Model (LLM)-assisted text mining with Conditional Generative Adversarial Networks (CGANs) to enhance data diversity and improve inverse design. Taking alloy discovery as a case study, AlloyGAN systematically refines material candidates through iterative screening and experimental validation. For metallic glasses, the framework predicts thermodynamic properties with discrepancies of less than 8% from experiments, demonstrating its robustness. By bridging generative AI with domain knowledge and validation workflows, AlloyGAN offers a scalable approach to accelerate the discovery of materials with tailored properties, paving the way for broader applications in materials science. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_18127 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Inverse Materials Design by Large Language Model-Assisted Generative Framework Hao, Yun Fan, Che Ye, Beilin Lu, Wenhao Lu, Zhen Zhao, Peilin Gao, Zhifeng Wu, Qingyao Liu, Yanhui Wen, Tongqi Materials Science Machine Learning Deep generative models hold great promise for inverse materials design, yet their efficiency and accuracy remain constrained by data scarcity and model architecture. Here, we introduce AlloyGAN, a closed-loop framework that integrates Large Language Model (LLM)-assisted text mining with Conditional Generative Adversarial Networks (CGANs) to enhance data diversity and improve inverse design. Taking alloy discovery as a case study, AlloyGAN systematically refines material candidates through iterative screening and experimental validation. For metallic glasses, the framework predicts thermodynamic properties with discrepancies of less than 8% from experiments, demonstrating its robustness. By bridging generative AI with domain knowledge and validation workflows, AlloyGAN offers a scalable approach to accelerate the discovery of materials with tailored properties, paving the way for broader applications in materials science. |
| title | Inverse Materials Design by Large Language Model-Assisted Generative Framework |
| topic | Materials Science Machine Learning |
| url | https://arxiv.org/abs/2502.18127 |