Data-Driven Prediction of Dielectric Anisotropy in Nematic Liquid Crystals
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arXiv
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| Hauptverfasser: | , |
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| Format: | Preprint |
| Veröffentlicht: |
2026
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| _version_ | 1866917282156904448 |
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| author | Parton-Barr, Charles Mandle, Richard J. |
| author_facet | Parton-Barr, Charles Mandle, Richard J. |
| contents | We curate a large-scale dataset of low frequency dielectric anisotropy values for low molecular weight liquid crystals. Using this dataset, we demonstrate that supervised machine-learning models can predict dielectric anisotropy with substantially improved accuracy (RMSE 2.6) compared to estimates obtained from the Maier-Meier relations using molecular properties from both the widely used semiempirical AM1 method (RMSE 9.7) and the modern r2scan-3c composite method (RMSE 11.2). Realising the potential of machine learning techniques for liquid crystalline materials requires carefully curated data to be accessible, and on this basis we propose a simple and standard template for reporting data. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_17382 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Data-Driven Prediction of Dielectric Anisotropy in Nematic Liquid Crystals Parton-Barr, Charles Mandle, Richard J. Soft Condensed Matter We curate a large-scale dataset of low frequency dielectric anisotropy values for low molecular weight liquid crystals. Using this dataset, we demonstrate that supervised machine-learning models can predict dielectric anisotropy with substantially improved accuracy (RMSE 2.6) compared to estimates obtained from the Maier-Meier relations using molecular properties from both the widely used semiempirical AM1 method (RMSE 9.7) and the modern r2scan-3c composite method (RMSE 11.2). Realising the potential of machine learning techniques for liquid crystalline materials requires carefully curated data to be accessible, and on this basis we propose a simple and standard template for reporting data. |
| title | Data-Driven Prediction of Dielectric Anisotropy in Nematic Liquid Crystals |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2602.17382 |