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README.md
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These results suggest that during the pretraining phase, the model successfully learned molecular structure rules and the relationship between atomic
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weight and m/z values, forming a good foundation for subsequent finetuning.
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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]: !TODO!
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These results suggest that during the pretraining phase, the model successfully learned molecular structure rules and the relationship between atomic
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weight and m/z values, forming a good foundation for subsequent finetuning.
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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), you can fine-tune it yourself if you have purchased the license.
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The full code we used for the data processing, finetuning, evaluation, model comparison and more can be found in [our GitHub repository] (TODO).
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Our [preprint] (TODO) 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]: !TODO!
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[preprint]: !TODO!
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