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README.md
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@@ -17,7 +17,7 @@ The SpecTUS model pretrained on synth2_2x4.7M for 2x112k steps.
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The model is a Transformer-based neural network trained to elucidate molecular structures from GC-EI-MS spectra.
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The model was pretrained on a large dataset of 9.4M synthetic spectra generated from two identical sets of 4.7M
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compounds using the NEIMS
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We mainly aimed to give the model an understanding of the chemical space of small molecules. The training was
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conducted with a batch size of 128 for 224,000 steps, allowing the model to process each of the 9.4 million spectra approximately three times.
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weight and m/z values, forming a good foundation for subsequent finetuning.
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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
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The model is a Transformer-based neural network trained to elucidate molecular structures from GC-EI-MS spectra.
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The model was pretrained on a large dataset of 9.4M synthetic spectra generated from two identical sets of 4.7M
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compounds using the [NEIMS] and [RASSP] models.
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We mainly aimed to give the model an understanding of the chemical space of small molecules. The training was
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conducted with a batch size of 128 for 224,000 steps, allowing the model to process each of the 9.4 million spectra approximately three times.
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weight and m/z values, forming a good foundation for subsequent finetuning.
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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].
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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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