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README.md
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We suggest to finetune the model further on experimental data (NIST, Wiley) to reach the performance reported in our [preprint]. Though we can not
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make the final model available, since it was finetuned on a proprietary dataset (NIST). If youhave purchased the NIST GC-EI-MS license, you can
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either fine-tune the model yourself using the code in [our GitHub repository] or contact us with a proof of the license and we will share the final
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model with you. The code we used for the data processing, finetuning, evaluation, model comparison and more can also be found in [our GitHub repository]
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Our [preprint]
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[NEIMS]: https://github.com/brain-research/deep-molecular-massspec
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[RASSP]: https://github.com/thejonaslab/rassp-public
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[our GitHub repository]: https://github.com/hejjack/SpecTUS/
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[preprint]:
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We suggest to finetune the model further on experimental data (NIST, Wiley) to reach the performance reported in our [preprint]. Though we can not
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make the final model available, since it was finetuned on a proprietary dataset (NIST). If youhave purchased the NIST GC-EI-MS license, you can
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either fine-tune the model yourself using the code in [our GitHub repository] or contact us with a proof of the license and we will share the final
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model with you. The code we used for the data processing, finetuning, evaluation, model comparison and more can also be found in [our GitHub repository].
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Our [preprint] provides more information about the task background, the final finetuned model, and the experiments.
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[NEIMS]: https://github.com/brain-research/deep-molecular-massspec
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[RASSP]: https://github.com/thejonaslab/rassp-public
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[our GitHub repository]: https://github.com/hejjack/SpecTUS/
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[preprint]: https://arxiv.org/abs/2502.05114
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