Confronting spurious evaluations of computational methods in small molecule mass spectrometry
Vishu Gupta, Chencheng Xu, Ehud Herbst, Fei Wang, David Scott Wishart, Michael A. Skinnider
The paper exposes a flaw in evaluating small molecule MS/MS models by showing trivial models can perform well due to dataset biases and proposes a new benchmark to assess true model capability.
bioRxiv · Jul 14, 2026 · PreprintBioinformatics