Gregor Simm commited on
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Streamline README
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README.md
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license: mit
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# SimPoly
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SimPoly is a fast and scalable machine
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**Key Features**
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- Accurately predicts polymer densities and glass transition temperatures without experimental fitting
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- Outperforms classical force fields for a broad range of polymers
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- Includes benchmark data: experimental bulk properties for 130 polymers and quantum-chemical training datasets
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**Resources**
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- [GitHub Code](https://github.com/microsoft/simpoly)
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**Citation**
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If you use this work, please cite:
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```
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@misc{
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}
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```
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license: mit
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# SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles
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SimPoly is a fast and scalable machine-learned force field (MLFF) for polymer systems. This repository contains the trained model weights and training datasets from our [paper](https://arxiv.org/abs/2510.13696). Refer to the accompanying GitHub repository for instructions and usage examples.
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**Resources**
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- [GitHub Code](https://github.com/microsoft/simpoly)
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**Citation**
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If you use this work, please cite:
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```bibtex
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@misc{Simm2025SimPoly,
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title = {SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles},
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author = {Simm, Gregor N. C. and H{\'e}lie, Jean and Schulz, Hannes and Chen, Yicheng and Simeon, Guillem and Kuzina, Anna and {Martinez-Baez}, Ernesto and Gasparotto, Piero and Tocci, Gabriele and Chen, Chi and Li, Yatao and Cheng, Lixue and Wang, Zun and Nguyen, Bichlien H. and Smith, Jake A. and Sun, Lixin},
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year = 2025,
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number = {arXiv:2510.13696},
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eprint = {2510.13696},
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primaryclass = {physics},
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publisher = {arXiv},
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doi = {10.48550/arXiv.2510.13696},
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archiveprefix = {arXiv}
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}
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```
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