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license: apache-2.0
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tags:
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- chemistry
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- biology
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---
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# ByteFF2
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This repository contains the model used for the paper [Bridging Quantum Mechanics to Organic Liquid Properties via a Universal Force Field](https://arxiv.org/abs/2508.08575)。
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[ByteFF-Pol](https://arxiv.org/abs/2508.08575) is a polarizable force field parameterized by a graph neural network (GNN), trained on high-level quantum mechanics (QM) data, thus eliminating the need for experimental calibration. ByteFF-Pol achieves exceptional accuracy in predicting the thermodynamic and transport properties of small-molecule liquids and electrolytes, outperforming SOTA traditional and ML force fields
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# Trained Models
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The `trained_models
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# How to use
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Code and examples are available in the [byteff2](https://github.com/ByteDance-Seed/byteff2) repository.
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## Citation
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If you find ByteFF-Pol is useful for your research and applications, feel free to give us a star ⭐ or cite us using:
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```bibtex
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@misc{zheng2025bridgingquantummechanicsorganic,
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title = {Bridging Quantum Mechanics to Organic Liquid Properties via a Universal Force Field},
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author = {Tianze Zheng and Xingyuan Xu and Zhi Wang and Xu Han and Zhenliang Mu and Ziqing Zhang and Sheng Gong and Kuang Yu and Wen Yan},
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year = {2025},
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eprint = {2508.08575},
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archivePrefix = {arXiv},
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primaryClass = {physics.comp-ph},
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url = {https://arxiv.org/abs/2508.08575}
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}
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```
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---
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license: apache-2.0
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tags:
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- chemistry
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- biology
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---
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# ByteFF2
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This repository contains the model used for the paper [Bridging Quantum Mechanics to Organic Liquid Properties via a Universal Force Field](https://arxiv.org/abs/2508.08575)。
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+
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[ByteFF-Pol](https://arxiv.org/abs/2508.08575) is a polarizable force field parameterized by a graph neural network (GNN), trained on high-level quantum mechanics (QM) data, thus eliminating the need for experimental calibration. ByteFF-Pol achieves exceptional accuracy in predicting the thermodynamic and transport properties of small-molecule liquids and electrolytes, outperforming SOTA traditional and ML force fields
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# Trained Models
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The `trained_models` folder contains the trained model for ByteFF-Pol and its corresponding configuration (.yaml) file.
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# How to use
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Code and examples are available in the [byteff2](https://github.com/ByteDance-Seed/byteff2) repository.
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## Citation
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If you find ByteFF-Pol is useful for your research and applications, feel free to give us a star ⭐ or cite us using:
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```bibtex
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@misc{zheng2025bridgingquantummechanicsorganic,
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title = {Bridging Quantum Mechanics to Organic Liquid Properties via a Universal Force Field},
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author = {Tianze Zheng and Xingyuan Xu and Zhi Wang and Xu Han and Zhenliang Mu and Ziqing Zhang and Sheng Gong and Kuang Yu and Wen Yan},
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year = {2025},
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eprint = {2508.08575},
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archivePrefix = {arXiv},
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primaryClass = {physics.comp-ph},
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url = {https://arxiv.org/abs/2508.08575}
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}
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```
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