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de novo structural elucidation from mass spectra with forward spectrum simulation models
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Skills for MS/MS-based small molecule structural elucidation for Codex, Claude Code, and more.
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Fragment-Grounded Neural Simulation of EI-MS Spectra for Structure Elucidation at Library Scale
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ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design
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Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
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