Molecular Structure Elucidation

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5 papers in the last 28 days · 0.1% of indexed attention

Twelve weeks of publication activity for this topic as it is defined today.

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Period ending 2026-09-21

1 new paper

A weekly snapshot of new work published in Molecular Structure Elucidation.

Period ending 2026-09-14

1 new paper

A weekly snapshot of new work published in Molecular Structure Elucidation.

Period ending 2026-09-07

2 new papers

A weekly snapshot of new work published in Molecular Structure Elucidation.

53 papers

Latest in Molecular Structure Elucidation

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  1. Receiver-Surface Hit Patterns via Legendre Approximation for Molecular Signal Detection

    Sep 14, 2026Yasin Bastug, Erencem Ozbey, H. Birkan YilmazMolecular Structure ElucidationExpectation-Maximization

  2. Robust small-molecule identification from incomplete, degraded, and inconsistent spectra using multimodal mixed-condition training

    Sep 13, 2026Bowen Gao, Lei Zhu, Yiying Wang +1Tandem Mass SpectraMolecular Structure Elucidation

  3. An Explainable Machine Learning Framework for Predicting Blood-Brain Barrier Permeability Using Molecular Descriptors

    Sep 9, 2026Fatemeh MahmoudiMolecular Property PredictionDrug Discovery

  4. Fixed-Dimensional Latent Flow for Generating Variable-Size 3D Molecules

    Sep 8, 2026Weichi Yao, Cameron Gruich, Bryan R. Goldsmith +1Molecular GenerationMolecular Structure Elucidation

  5. Structural Hierarchy and Geometry in Molecular Representation Learning

    Aug 30, 2026David Sulu, Lorenzo Di Fruscia, Jana M. WeberMolecular Structure ElucidationVast Chemical Space

  6. Simulation-to-real transfer learning for infrared spectroscopic chemical sensing and analysis from molecules to complex samples

    Aug 13, 2026Yusen Tan, Yixuan Chen, Zheng Fang +8InfraredMolecular Structure Elucidation

  7. Generative Models: Principles, Architectures, and Applications

    Aug 8, 2026Jun LuGenerative Artificial IntelligenceGenerative Models

  8. Physics-Based Molecular Fingerprints from Spectral Graph Theory Provide Efficient Geometry-Aware Measures of Chemical Similarity

    Aug 5, 2026Jacob W. Toney, Ayleen Y. Farnood, Samir Darouich +1Molecular Structure ElucidationVast Chemical Space

  9. MinerU.Chem: A High-Precision System for Optical Chemical Structure and Reaction Recognition

    Aug 4, 2026Haote Yang, Jiang Wu, Jingchao Wang +42Vast Chemical SpaceMolecular Structure Elucidation

  10. SpecCal: Ambiguity-Aware Candidate Calibration for Infrared Spectrum-Based Molecular Structure Reconstruction

    Jul 30, 2026Yixuan Chen, Bo Liu, Yusen Tan +3Molecular Structure ElucidationSpectra

  11. Data Fusion and Contrastive Alignment for Unconstrained IR Molecular Structure Elucidation

    Jul 28, 2026Ethan J. Mick, Campbell A. Sweet, Matthias J. Young +1Molecular Structure ElucidationInfrared

  12. MS-GPT: Rethinking MS/MS De Novo Structure Elucidation as Spectrum-Induced Posterior Querying of a Molecule-Language Model

    Jul 26, 2026Xin Zhao, Yumin Liu, Zhuo Li +5Tandem Mass SpectraMolecular Structure Elucidation

  13. Graph-Theoretic Neural Network Fragmentation with Covariant Direct Molecular Force Learning: Enabling Coupled-Cluster Accuracy AIMD for Fluxional Systems

    Jul 23, 2026Xiao Zhu, Srinivasan S. IyengarMolecular DynamicsComputational Chemistry

  14. Chemical Chain-of-Thought Functions as a Hallucination-Prone Molecular Scratchpad

    Jul 23, 2026Jiatong Li, Yuxuan Ren, Weida Wang +2Molecular Structure ElucidationHallucinations

  15. Hypothesis-and-Refinement Learning of Organic Structures from Multimodal Spectroscopic Data

    Jul 22, 2026Chengchun Liu, Zhiyuan Yan, Li Yuan +5Molecular Structure ElucidationSpectra

  16. DBMol: Design of High-Affinity, Target-Specific Small Molecules through Structure Prediction Models

    Jul 21, 2026Yiming Qin, Kai Yi, Miruna Cretu +3Structure-Based Drug DesignMolecular Structure Elucidation

  17. StructureClaw: Traceable LLM Agents and an Executable Benchmark for Structural Engineering Workflows

    Jul 16, 2026Sizhong Qin, Yi Gu, Yao Jiang +13EngineeringWorkflow Automation and Optimization

  18. Inverse-IMPRESSION: A Graph-based Platform for Molecular Structure Elucidation from Experimental NMR Spectroscopic Properties

    Jul 10, 2026Zheqi Jin, Grace Armitage, Richard Cox +3Molecular Structure ElucidationImprint

  19. A Quiet Failure in Calibrated Virtual Screening: Marginal Conformal Prediction Under-Covers the Minority Class, and a Class-Conditional Fix Recovers It

    Jul 7, 2026Muhammadjon Tursunbadalov, Mustafojon TursunbadalovConformal PredictionMinority

  20. MARLIN: De Novo Molecular Structure Elucidation from Tandem Mass Spectra without a Ground-Truth Formula

    Jul 6, 2026Xujun Che, Xiuxia Du, Depeng XuTandem Mass SpectraMolecular Structure Elucidation

  21. Back to Basics: Improving Molecular Understanding in LLMs via SMILES-Graph Translation

    Jul 3, 2026Wenda Wang, Jinjia Feng, Zhewei WeiMolecular Structure ElucidationGraph Language Models

  22. Probing Chemical Language Models: Effects of Pre-training and Fine-tuning

    Jul 2, 2026Anna Karnysheva, Dietrich Klakow, Ji-Ung LeeMolecular Structure ElucidationModel Pretraining

  23. Can Tabular In-Context Learners Generalize to Biomolecular Property Prediction?

    Jun 30, 2026Davy Guan, Lu Zhang, Asiri Wijesinghe +7Molecular Property PredictionTabular Foundation Models

  24. Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent

    Jun 29, 2026Zheng Fang, Chen Yang, Yusen Tan +9Molecular Structure ElucidationVast Chemical Space

  25. Geometric Algebra Meets Cartesian Tensors: Higher-Order Equivariance for Interatomic Potentials

    Jun 28, 2026Can Polat, Erchin Serpedin, Mustafa Kurban +1Interatomic PotentialsCosine Similarity

  26. GLACIER: Rethinking Mass Spectrum Prediction as an Object Detection Problem

    Jun 28, 2026Rui-Xi Wang, Runzhong Wang, Connor W. ColeyTandem Mass SpectraMolecular Structure Elucidation

  27. Few-Step Boltzmann Generators via Scalable Likelihood Flow Maps

    Jun 27, 2026RuiKang OuYang, Hanlin Yu, Xinyue Ai +7Generative Flow NetworksBoltzmann Distributions

  28. Uncertainty-aware reinforcement learning for chemical language models

    Jun 23, 2026Borja Medina, Jon Paul JanetLarge Language Model UncertaintyUncertainty-Aware Inference

  29. Closed-loop Auto Research for Molecular Property Prediction: Discovering and Certifying Generalizable Improvements

    Jun 22, 2026Jingjie Ning, Xiaochuan Li, Ji Zeng +2Molecular Property PredictionAutoresearch

  30. MMGNN: Multi-level, multi-color graph neural networks for molecular property prediction

    Jun 18, 2026Trung Nguyen, Duc Duy NguyenMolecular Property PredictionMolecular Structure Elucidation

  31. A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysis

    Jun 18, 2026Chen Yang, Zheng Fang, Hanyu Sun +7Molecular Structure ElucidationWireless Foundation Models

  32. Latent space mapping of interpretable structural coordinates from stochastic single-molecule signals

    Jun 15, 2026Matteo Cartiglia, Sandro Kuppel, Wouter Botermans Wannes Peeters +7Multimodal Physiological SignalsMolecular Structure Elucidation

  33. Automating the Expert Eye: A System-Agnostic Deep Learning Framework for Rare Event Discovery in Imbalanced Force Spectroscopy

    Jun 8, 2026Jorge Rodriguez-RamosMicroscopyDeep Learning Framework

  34. End-to-End Subgraph Detection with GraphDETR

    Jun 4, 2026Dexiong Chen, Till Hendrik Schulz, Karsten BorgwardtSubgraphsGraph Neural Networks

  35. Agentic Molecular Recovery via Molecule-Aware Exploration

    Jun 4, 2026Suwan Yoon, Changhee LeeMolecular Structure ElucidationAutonomous Exploration Strategies

  36. OOD-GraphLLM: Graph Large Language Model for Out-of-Distribution Generalized Drug Synergy Prediction

    May 28, 2026Xin Wang, Linxin Xiao, Yang Yao +1Drug-Drug InteractionsSynergy

  37. SCENT: Aligning Mass Spectra with Molecular Structure for Olfactory Perception

    May 26, 2026Ziqi Zhang, Eunyeong Jin, Miguel Vasco +6Tandem Mass SpectraOlfactory Perception

  38. DGLD: Domain-Gated Latent Diffusion for the Discovery of Novel Energetic Materials

    May 26, 2026Yehudit Aperstein, Alexander ApartsinVast Chemical SpaceMolecular Structure Elucidation

  39. What Molecular Structure Cannot Tell Us: A Taxonomy of Explainability Gaps in GNN-Based Drug Toxicity Prediction

    May 25, 2026Juergen DietrichDrug-Drug InteractionsMolecular Graphs

  40. SciCore-Mol: Augmenting Large Language Models with Pluggable Molecular Cognition Modules

    May 21, 2026Yuxuan Chen, Changwei Lv, Yunduo Xiao +5Molecular Structure ElucidationMolecular Generation

  41. Distribution-Aware Reward: Reinforcement Learning over Predictive Distributions for LLM Regression

    May 20, 2026Jungsoo Park, Hyungjoo Chae, Ethan Mendes +4Process Reward ModelingLarge Language Model Post-Training

  42. MSAlign: Aligning Molecule and Mass Spectra Foundation Models for Metabolite Identification

    May 19, 2026Paul Krzakala, Gabriel Melo, Camille Lançon +4Tandem Mass SpectraMetabolic

  43. MoleCode unlocks structural intelligence in large language models

    May 15, 2026Zhiyuan Yan, Chen Liu, Boxuan Zhao +8Molecular Structure ElucidationMolecular Graphs

  44. Chem-GMNet: A Sphere-Native Geometric Transformer for Molecular Property Prediction

    May 13, 2026Deepak Warrier, Raja Sekhar PappalaMolecular Structure ElucidationMolecular Property Prediction

  45. CoRe-Gen: Robust Spectrum-to-Structure Generation under Imperfect Fingerprint Conditions

    May 13, 2026Tianbo Liu, Chixiang Lu, Jing Hao +4Tandem Mass SpectraMolecular Structure Elucidation

  46. Physical probes expose and alleviate chemical-environment collapse in molecular representations

    May 11, 2026Jiebin Fang, Zidi Yan, Churu Mao +7Molecular Structure ElucidationMolecular Graphs

  47. MolWorld: Molecule World Models for Actionable Molecular Optimization

    May 9, 2026Yang Qiao, Bo Pan, Hao-Wei Pang +3Molecular OptimizationMolecular Structure Elucidation

  48. Bolek: A Multimodal Language Model for Molecular Reasoning

    May 4, 2026Frederic Grabowski, Jacek Szczerbiński, Maciej Jaśkowski +4Molecular Structure ElucidationMulti-Modal Large Language Models

  49. Proteo-R1: Reasoning Foundation Models for De Novo Protein Design

    May 1, 2026Fang Wu, Weihao Xuan, Heli Qi +26Protein DesignProtein

  50. Drug Synergy Prediction via Residual Graph Isomorphism Networks and Attention Mechanisms

    Apr 23, 2026Jiyan Song, Wenyang Wang, Chengcheng Yan +2Drug-Drug InteractionsSynergy

  51. Graph-Theoretic Models for the Prediction of Molecular Measurements

    Apr 21, 2026Anna Niane, Prudence DjagbaMolecular Property PredictionMolecular Structure Elucidation

  52. A Multitask Large Reasoning Model for Molecular Science

    Mar 13, 2026Pengfei Liu, Shuang Ge, Xiaobo Wang +6Molecular Structure ElucidationLarge Reasoning Models

  53. NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR Spectra

    Dec 17, 2025Federico Ottomano, Yingzhen Li, Alex M. GanoseMolecular Structure ElucidationSpectra