An audit of 26 papers using the MassSpecGym benchmark finds evaluation failures in at least 17, including data leakage and metric divergence, and releases an updated v1.5 suite with fixes.
and Coley, Connor W
3 Pith papers cite this work. Polarity classification is still indexing.
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A Gaussian mixture model is used to learn spectral densities from 2DES experiments, enabling extraction of vibronic couplings, spectral extrapolation, and optimized experiment selection across simulated and experimental systems.
GST interleaves local graph feature propagation and set-level contextual modeling via gating, outperforming separate GNN+SetTransformer baselines on synthetic set-conditional reasoning and real benchmarks in chemistry and images.
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MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery
An audit of 26 papers using the MassSpecGym benchmark finds evaluation failures in at least 17, including data leakage and metric divergence, and releases an updated v1.5 suite with fixes.
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Graph Set Transformer
GST interleaves local graph feature propagation and set-level contextual modeling via gating, outperforming separate GNN+SetTransformer baselines on synthetic set-conditional reasoning and real benchmarks in chemistry and images.