Credit: Gabe Gomes Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and…
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Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS
Construction of GeMS dataset To enable self-supervised learning, we mined new large datasets of metabolite MS/MS…
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Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs
Hoffmann, R. & Laszlo, P. Representation in chemistry. Angew. Chem. Int. Ed. Engl. 30, 1–16 (1991).…
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Large language models for scientific discovery in molecular property prediction
Bloom, N., Jones, C. I., Reenen, J. & Webb, M. Are ideas getting harder to find?…
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Scientists use machine learning to develop an opener for a molecular can
Credit: American Physical Society In an era of medical care that is increasingly aiming at more…
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An explainable deep learning platform for molecular discovery
Wong, F. et al. Leveraging artificial intelligence in the fight against infectious diseases. Science 381, 164–170…
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