Data and model files to accompany "CSP5: Large-scale Neural Chemical Shift Prediction from 2.5 Million Experimental NMR Spectra"
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This repository contains trained model checkpoints, DFT calculation outputs and data files to accompany the publication "CSP5: Large-scale Neural Chemical Shift Prediction from 2.5 Million Experimental NMR Spectra".
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Zenodo创建时间：
2026-04-09
