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license: cc-by-4.0 |
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This is the first variant of the GC-EI-MS synthetic dataset generated by NEIMS and RASSP models from 4.8 million structures downloaded from ZINC. |
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The overlap with version 2 is approximately 8k structures (negligible), so it's usable as an extension to synth2. |
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For generating this dataset, we used the original NEIMS model downloaded from the official [NEIMS] repository. Since the [RASSP] model is not publicly available, |
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we trained our own. |
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## Dataset choice |
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If you're choosing between synth1 and synth2 (and don't need both), choose synth2. Its origin is better documented, custom-NEIMS spectra are of better quality |
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and the NIST train sets for training the NEIMS and RASSP models (that generated synth2) are identical. Plus we make the NIST splits available in our [GitHub repository] (#TODO)) |
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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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[GitHub repository]: TODO |
