Public Data files for DeepCDM
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https://zenodo.org/record/13382796
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资源简介：
Public data files for experiments in DeepCDM.
merged_MoNA_ESI-MSMS_spectra.sdf is used for model pre-training, replicate_from_mona.sdf is used for validation in pre-training.
fine_tuning_example.sdf is a demo training set used for model fine-tuning, while replicate_from_dansylation_example.sdf is a demo for validation. Larger training set is recommended for better performance. Moreover, the training set for fine-tuning can be changed for variable CDMs.
example_molecule.sdf is a example of molecular structural information for spectrum prediction.
创建时间：
2024-08-28
