NMRexp:
A database of 3.3 million experimental NMR spectra
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Note on the
Sampling Error of the Difference between Correlated Proportions or
Percentages
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Probable
Inference, the Law of Succession, and Statistical Inference
10.1080/01621459.1927.10502953 · doi-reference
Why Is Tanimoto
Index an Appropriate
Choice for Fingerprint-Based Similarity Calculations?
10.1186/s13321-015-0069-3 · doi-reference
The Properties of
Known Drugs. 1 Molecular Frameworks
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InChI, the
IUPAC International Chemical Identifier
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Twenty years
of nmrshiftdb2: A case study of an open database for analytical chemistry
10.1002/mrc.5418 · doi-reference
Rapid Prediction of
NMR Spectral Properties with Quantified Uncertainty
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Extended-Connectivity
Fingerprints
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BART: Denoising sequence-to-sequence
pre-training for natural language generation, translation, and comprehension
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NMRGym:
A Comprehensive Benchmark
for Nuclear Magnetic Resonance Based Molecular Structure Elucidation
10.48550/arxiv.2601.15763 · doi-reference
NMR-Solver:
Automated Structure Elucidation via Large-Scale Spectral Matching
and Physics-Guided Fragment Optimization
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Leakage and the Reproducibility Crisis
in Machine-Learning-Based
Science
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De
Novo Structure Prediction from Tandem Mass Spectra: Algorithms, Benchmarks,
and Limitations
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MassSpecGym:
A benchmark for the discovery and identification of molecules
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MoleculeNet: A Benchmark
for Molecular Machine Learning
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Language Models Can Understand Spectra: A Multimodal
Model for Molecular
Structure Elucidation
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Advancing Structure Elucidation with a Flexible
Multi-Spectral AI
Model
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Automated Structure Elucidation
at Human-Level Accuracy via a Multimodal Multitask Language Model
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Leveraging
Infrared Spectroscopy
for Automated Structure Elucidation
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Machine-Learning
Approach to Identify Organic Functional Groups from FT-IR and NMR
Spectral Data
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DeepSPInN – Deep Reinforcement
Learning for Molecular Structure Prediction from Infrared and 13C NMR Spectra
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Database Independent
Automated Structure
Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data
10.1021/acs.jcim.0c01332 · doi-reference
DiffNMR: Diffusion Models for Nuclear
Magnetic Resonance Spectra Elucidation
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NMRTrans: Structure Elucidation from
Experimental NMR Spectra via Set Transformers
10.48550/arxiv.2602.10158 · doi-reference
Accurate
and Efficient Structure Elucidation from Routine One-Dimensional NMR
Spectra Using Multitask Machine Learning
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Learning the
Language of NMR: Structure Elucidation from NMR spectra using Transformer
Models
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Unraveling Molecular Structure:
A Multimodal Spectroscopic Dataset for Chemistry
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SMILES, a
Chemical Language and Information System. 1. Introduction to Methodology
and Encoding Rules
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HOSE –
A Novel Substructure Code
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