Published April 9, 2026
| Version v1
Dataset
Open
Data and model files to accompany "CSP5: Large-scale Neural Chemical Shift Prediction from 2.5 Million Experimental NMR Spectra"
Authors/Creators
-
1.
University of Cambridge
- 2. AstraZeneca
- 3. AstraZeneca R&D Gothenburg
Description
This repository contains trained model checkpoints, DFT calculation outputs and data files to accompany the publication "CSP5: Large-scale Neural Chemical Shift Prediction from 1.5 Million Experimental NMR Spectra".
Files
Files
(1.4 GB)
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md5:9bd2c330a2929e8fddb4bc2430ccfde1
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18.4 MB | Download |
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md5:df662ebd2a239a9a68d17ff835d8bdb8
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18.4 MB | Download |
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md5:9e34c566419ff93b458413e08505526e
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18.4 MB | Download |
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md5:ee971d2773b2af275d87ec0614762505
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18.4 MB | Download |
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md5:edc67d0cd38e86bb014ae715e3d2b168
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18.4 MB | Download |
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md5:d60418cc2e51796f5332d54371f93b6f
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18.4 MB | Download |
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md5:c589bc2dc50bdbe49dbd5ac292d432a8
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18.4 MB | Download |
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md5:3c2834b0ce1f82cd0d16a9daf187d9d5
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18.4 MB | Download |
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md5:caef746d0d98f4365c25c84dc31c7c5b
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18.4 MB | Download |
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md5:494c93cca213fdf7cddd013eedd4e908
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18.4 MB | Download |
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md5:974e36ab4945abc5cfe9abce8b4701c1
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18.4 MB | Download |
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md5:0fbd837bf94806b4fc03babc99038397
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18.4 MB | Download |
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md5:280ed674b1e8daf644b815b8220df6e9
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18.4 MB | Download |
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md5:dc445ff92e5ef87d83dc00e688775610
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18.4 MB | Download |
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md5:974d2a1c90781955a7d1722a02c3e63f
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18.4 MB | Download |
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md5:7ee67e08f2aced775a49034e399478a1
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18.4 MB | Download |
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md5:9a960d235933d6810645d80cb3c99819
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18.4 MB | Download |
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md5:6691733a7875bfd87a032ca96bf3b84a
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18.4 MB | Download |
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md5:88a5b9d69a51c9b544d77ab494bd9493
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18.4 MB | Download |
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md5:f8bae2638f08eab9e9981e060a53bd69
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18.4 MB | Download |
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md5:86e1c0986ac8ebd23e3281a7497e1142
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1.0 GB | Download |