HowardLi1984/ECDFormer
【Nature Computational Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction
This project helps chemists and materials scientists predict Electronic Circular Dichroism (ECD), Infrared (IR), and Mass spectra for new chiral molecules. By inputting a molecule's structure, you get a predicted spectrum, which helps understand its properties and functional groups. It's designed for researchers working with molecular structure analysis and drug discovery.
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Use this if you need to quickly and accurately predict various spectra (ECD, IR, Mass) for chiral molecules and understand which parts of a molecule contribute to specific spectral peaks.
Not ideal if you primarily work with non-chiral molecules or require predictions for other spectroscopic methods not covered here.
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Jan 12, 2025
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