From Human Labels to Literature: Semi-Supervised Learning of NMR Chemical Shifts at Scale

arXiv:2601.18524 · cs.LG · Submitted 2026-01-26 · Read on arXiv

cs.LG

Submitted: 2026-01-26

Updated: 2026-09-06

Code: https://github.com/YongqiJin/NMRNetplusplus

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Semi-supervised Learning — 20× in this paper · explained in 4 episodes
• Accuracy — 14× in this paper · explained in 1 episode
• Loss Function — 9× in this paper · explained in 2 episodes
• Transformer — 9× in this paper · explained in 2 episodes
• Consistency — 8× in this paper · explained in 3 episodes
• Benchmark — 7× in this paper · explained in 2 episodes
• Generalization — 4× in this paper · explained in 13 episodes
• Adam — 3× in this paper · explained in 2 episodes
• Fine-Tuning — 3× in this paper · explained in 5 episodes
• Robustness — 3× in this paper · explained in 5 episodes
• Ablation — 2× in this paper · explained in 1 episode
• Ablation study — 2× in this paper · explained in 1 episode
• Density Functional Theory — 2× in this paper
• Mean Absolute Error — 2× in this paper
• Activation Function — 1× in this paper · explained in 1 episode
• Alignment — 1× in this paper · explained in 1 episode
• Benchmarking — 1× in this paper · explained in 3 episodes
• DFT Calculations — 1× in this paper · explained in 2 episodes
• Density Functional Theory (DFT) — 1× in this paper · explained in 2 episodes
• Distribution Shift — 1× in this paper · explained in 6 episodes
• Embeddings — 1× in this paper · explained in 2 episodes
• GNNs — 1× in this paper · explained in 2 episodes
• Generalizability — 1× in this paper · explained in 6 episodes
• Representation Learning — 1× in this paper · explained in 2 episodes
• Root Mean Squared Error — 1× in this paper
• Self-Supervised Learning — 1× in this paper · explained in 8 episodes

Sources

• NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
• MolParser: End-to-end Visual Recognition of Molecule Structures in the Wild
• MinerU: An Open-Source Solution for Precise Document Content Extraction

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