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MassSpecGym: A benchmark for the discovery and identification of molecules Roman Bushuiev
Despite decades of progress in machine learning applications for predicting molecular structures from MS/MS spectra, the development of new methods is severely hindered by the lack of standard datasets and evaluation protocols. To address this problem, we propose MassSpecGym - the first comprehensive benchmark for the discovery and identification of molecules from MS/MS data.
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A Limitations and Societal Impacts
Limitations One limitation of our model is its potential for data bias. This could limit the applications of the model. MLLMs could be used to create fake news articles or social media posts. Hyperparameters Number of layers 24 Hidden size 2,048 FFN inner hidden size 8,192 Attention heads 32 Dropout 0.1 Attention dropout 0.1 Activation function GeLU [1] V ocabulary size 64,007 Soft tokens V size 64 Max length 2,048 Relative position embedding xPos [2] Initialization Magneto [3] Table 1: Hyperparameters of causal language model of K The detailed instruction tuning hyperparameters are listed in Table 3. The models are trained on web-scale multimodal corpora.
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