Research graph
References from Public Database Leakage Distorts Model Rankings in Real-Spectra NMR Structure Elucidation. Local targets link to admitted publications; unresolved targets remain external evidence.
SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules
10.1021/ci00057a005 · 1988 · External reference
Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry
10.52202/079017-3996 · 2024 · External reference
Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models
10.26434/chemrxiv-2023-8wxcz · 2023 · External reference
Accurate and Efficient Structure Elucidation from Routine One-Dimensional NMR Spectra Using Multitask Machine Learning
10.1021/acscentsci.4c01132 · 2024 · External reference
NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers
10.48550/arxiv.2602.10158 · 2026 · External reference
DiffNMR: Diffusion Models for Nuclear Magnetic Resonance Spectra Elucidation
10.1088/2752-5724/ae301f · 2026 · External reference
Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data
10.1021/acs.jcim.0c01332 · 2021 · External reference
DeepSPInN – Deep Reinforcement Learning for Molecular Structure Prediction from Infrared and 13C NMR Spectra
10.1039/d4dd00008k · 2024 · External reference
Machine-Learning Approach to Identify Organic Functional Groups from FT-IR and NMR Spectral Data
10.1021/acsomega.5c01903 · 2025 · External reference
Leveraging Infrared Spectroscopy for Automated Structure Elucidation
10.1038/s42004-024-01341-w · 2024 · External reference
Automated Structure Elucidation at Human-Level Accuracy via a Multimodal Multitask Language Model
10.26434/chemrxiv-2025-q80r9 · 2025 · External reference
Advancing Structure Elucidation with a Flexible Multi-Spectral AI Model
10.1002/anie.202517611 · 2026 · External reference
Language Models Can Understand Spectra: A Multimodal Model for Molecular Structure Elucidation
10.48550/arxiv.2508.08441 · 2025 · External reference
MoleculeNet: A Benchmark for Molecular Machine Learning
10.1039/c7sc02664a · 2018 · External reference
MassSpecGym: A benchmark for the discovery and identification of molecules
10.52202/079017-3491 · 2024 · External reference
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra
2025 · External reference
De Novo Structure Prediction from Tandem Mass Spectra: Algorithms, Benchmarks, and Limitations
10.3390/molecules31050769 · 2026 · External reference
Leakage and the Reproducibility Crisis in Machine-Learning-Based Science
10.1016/j.patter.2023.100804 · 2023 · External reference
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
10.1038/s41467-026-71315-0 · 2026 · External reference
NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation
10.48550/arxiv.2601.15763 · 2026 · External reference
Attention is All you Need
2017 · External reference
BART: Denoising sequence-to-sequence pre-training for natural language generation, translation, and comprehension
10.18653/v1/2020.acl-main.703 · 2020 · External reference
ChefNMR: Atomic Diffusion Models for Small Molecule Structure Elucidation from NMR Spectra
2025 · External reference
Extended-Connectivity Fingerprints
10.1021/ci100050t · 2010 · External reference
HOSE – A Novel Substructure Code
10.1016/s0003-2670(01)83100-7 · 1978 · External reference
Rapid Prediction of NMR Spectral Properties with Quantified Uncertainty
10.1186/s13321-019-0374-3 · 2019 · External reference
Twenty years of nmrshiftdb2: A case study of an open database for analytical chemistry
10.1002/mrc.5418 · 2024 · External reference
InChI, the IUPAC International Chemical Identifier
10.1186/s13321-015-0068-4 · 2015 · External reference
The Properties of Known Drugs. 1 Molecular Frameworks
10.1021/jm9602928 · 1996 · External reference
Unresolved reference
External reference
Tent: Fully Test-Time Adaptation by Entropy Minimization
2021 · External reference
Why Is Tanimoto Index an Appropriate Choice for Fingerprint-Based Similarity Calculations?
10.1186/s13321-015-0069-3 · 2015 · External reference
Probable Inference, the Law of Succession, and Statistical Inference
10.1080/01621459.1927.10502953 · 1927 · External reference
Note on the Sampling Error of the Difference between Correlated Proportions or Percentages
10.1007/bf02295996 · 1947 · External reference
NMRexp: A database of 3.3 million experimental NMR spectra
10.1038/s41597-025-06245-5 · 2025 · External reference
Advancing Structure Elucidation with a Flexible Multi-Spectral AI Model
10.1002/anie.202517611 · ExternalCitation · doi-reference
Twenty years of nmrshiftdb2: A case study of an open database for analytical chemistry
10.1002/mrc.5418 · ExternalCitation · doi-reference
Note on the Sampling Error of the Difference between Correlated Proportions or Percentages
10.1007/bf02295996 · ExternalCitation · doi-reference
Leakage and the Reproducibility Crisis in Machine-Learning-Based Science
10.1016/j.patter.2023.100804 · ExternalCitation · doi-reference
HOSE – A Novel Substructure Code
10.1016/s0003-2670(01)83100-7 · ExternalCitation · doi-reference
Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data
10.1021/acs.jcim.0c01332 · ExternalCitation · doi-reference
Accurate and Efficient Structure Elucidation from Routine One-Dimensional NMR Spectra Using Multitask Machine Learning
10.1021/acscentsci.4c01132 · ExternalCitation · doi-reference
Machine-Learning Approach to Identify Organic Functional Groups from FT-IR and NMR Spectral Data
10.1021/acsomega.5c01903 · ExternalCitation · doi-reference
SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules
10.1021/ci00057a005 · ExternalCitation · doi-reference
Extended-Connectivity Fingerprints
10.1021/ci100050t · ExternalCitation · doi-reference
The Properties of Known Drugs. 1 Molecular Frameworks
10.1021/jm9602928 · ExternalCitation · doi-reference
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
10.1038/s41467-026-71315-0 · ExternalCitation · doi-reference
NMRexp: A database of 3.3 million experimental NMR spectra
10.1038/s41597-025-06245-5 · ExternalCitation · doi-reference
Leveraging Infrared Spectroscopy for Automated Structure Elucidation
10.1038/s42004-024-01341-w · ExternalCitation · doi-reference
MoleculeNet: A Benchmark for Molecular Machine Learning
10.1039/c7sc02664a · ExternalCitation · doi-reference
DeepSPInN – Deep Reinforcement Learning for Molecular Structure Prediction from Infrared and 13C NMR Spectra
10.1039/d4dd00008k · ExternalCitation · doi-reference
Probable Inference, the Law of Succession, and Statistical Inference
10.1080/01621459.1927.10502953 · ExternalCitation · doi-reference
DiffNMR: Diffusion Models for Nuclear Magnetic Resonance Spectra Elucidation
10.1088/2752-5724/ae301f · ExternalCitation · doi-reference
InChI, the IUPAC International Chemical Identifier
10.1186/s13321-015-0068-4 · ExternalCitation · doi-reference
Why Is Tanimoto Index an Appropriate Choice for Fingerprint-Based Similarity Calculations?
10.1186/s13321-015-0069-3 · ExternalCitation · doi-reference
Rapid Prediction of NMR Spectral Properties with Quantified Uncertainty
10.1186/s13321-019-0374-3 · ExternalCitation · doi-reference
BART: Denoising sequence-to-sequence pre-training for natural language generation, translation, and comprehension
10.18653/v1/2020.acl-main.703 · ExternalCitation · doi-reference
Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models
10.26434/chemrxiv-2023-8wxcz · ExternalCitation · doi-reference
Automated Structure Elucidation at Human-Level Accuracy via a Multimodal Multitask Language Model
10.26434/chemrxiv-2025-q80r9 · ExternalCitation · doi-reference
De Novo Structure Prediction from Tandem Mass Spectra: Algorithms, Benchmarks, and Limitations
10.3390/molecules31050769 · ExternalCitation · doi-reference
Language Models Can Understand Spectra: A Multimodal Model for Molecular Structure Elucidation
10.48550/arxiv.2508.08441 · ExternalCitation · doi-reference
NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation
10.48550/arxiv.2601.15763 · ExternalCitation · doi-reference
NMRTrans: Structure Elucidation from Experimental NMR Spectra via Set Transformers
10.48550/arxiv.2602.10158 · ExternalCitation · doi-reference
MassSpecGym: A benchmark for the discovery and identification of molecules
10.52202/079017-3491 · ExternalCitation · doi-reference
Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry
10.52202/079017-3996 · ExternalCitation · doi-reference
