3 papers · ranked by Valyu relevance
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Machine olfaction—the artificial replication of the sense of smell—faces significant challenges due to the absence of large, standardized training datasets. Unlike vision, language, and audio models, which benefit from extensive corpora such as ImageNet, GLUE, and AudioSet, olfaction lacks scaled equivalents and…
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Computing electrostatic interactions remains the bottleneck of molecular dynamics (MD) simulations despite more than a century of effort in developing methods to accelerate the calculation. Previously we have developed the Spherical Grid and Treecode (SGT) and Gauss-Legendre-Spherical-t (GLST) algorithms for…
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Next Generation Risk Assessment (NGRA) promotes animal-free, exposure-informed, and hypothesis-driven approaches to chemical safety assessment. In silico tools, such as quantitative structure-activity relationship (QSAR) models, are valuable new approach methodologies (NAMs) for use in NGRA. However, the practical…