Molecular Descriptors

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

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

Also in Molecular Drug Discovery

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Molecular GenerationDrug DesignMolecular Structure ElucidationDrug DiscoveryMolecular Property PredictionDrug-Drug InteractionsVast Chemical SpaceMolecular Graphs

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Period ending 2026-09-14

1 new paper

A weekly snapshot of new work published in Molecular Descriptors.

23 papers

Latest in Molecular Descriptors

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  1. What an odour descriptor corpus can and cannot measure: valence, attenuation, and the ceiling of the public record

    Sep 14, 2026Stylianos Kampakis, Fabio RovaiMolecular DescriptorsCorpus

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

    Sep 9, 2026Fatemeh MahmoudiMolecular DescriptorsMolecular Structure Elucidation

  3. Edge-Girth as a Structural Edge Feature for Graph Neural Networks

    Sep 1, 2026Lilian Marey, Charlotte LaclauGraph Neural NetworksMolecular Descriptors

  4. Generic Vision and Cross-Attention for Reaction Yield Prediction

    Aug 1, 2026Qiwei Han, Chi ZhouMolecular DescriptorsCross-Modal Attention

  5. Using large language models to probe the limits of atom-centered structural descriptors

    Jul 29, 2026Michelangelo Domina, Michele CeriottiMolecular DescriptorsAtoms

  6. Using Data-Derived Priors to Guide CNN Architecture Design for NIR Chemometrics

    Jul 28, 2026Dário PassosConvolutional Neural NetworksHyperparameter

  7. Predicting Activities in Aqueous Electrolyte Solutions with Hybrid Machine Learning

    Jul 21, 2026Zeno Romero, Maximilian Kohns, Fabian JirasekElectrochemical ModelsPrevious Machine-Learning-Based Implicit Solvent

  8. Discrete Ricci Curvature on Protein Contact Graphs for Lightweight Fold Classification

    Jul 17, 2026Jianru ShenProteinMolecular Descriptors

  9. HEDGEHOG: Hierarchical Evaluation of Drug Generators Through Rigorous Filtration

    Jul 14, 2026Daria A. Ryabchenko, Pavel Gurevich, Shamil Kadyrov +5Molecular GenerationDrug Discovery

  10. An Additive MLP-GNN Framework for Characterizing Chemical and Structural Contributions to Aqueous Solubility

    Jul 2, 2026Sampreeti Bhattacharya, Arkaprava RoyPrevious Machine-Learning-Based Implicit SolventMolecular Descriptors

  11. Deciphering Fingerprints of 3D Molecular Surfaces for Accurate Epitope Prediction

    Jun 22, 2026Fang Wu, Weihao Xuan, Jure Leskovec +2Epitope PredictionMolecular Descriptors

  12. SupraBench: A Benchmark for Supramolecular Chemistry

    Jun 11, 2026Tianyi Ma, Yijun Ma, Zehong Wang +6Molecular DescriptorsAdsorption Energies

  13. Decoy-Calibrated Failure Audits for Language Models

    Jun 8, 2026Vyzantinos Repantis, Ameya Gawde, Harshvardhan SinghAlgorithm AuditingEqual Error Rate

  14. Frequency-Scale Saliency for Spectral Descriptor Analysis in 3D Shape Retrieval

    Jun 5, 2026Jianru ShenSaliencyMolecular Descriptors

  15. Learning Topological Representations for Molecular Dynamics

    Jun 2, 2026Dominik Geng, Florian Graf, Martin Uray +1Molecular DescriptorsMolecular Dynamics

  16. Mixing Vector Model for Copolymer Inference via Mixed Integer Linear Programming

    May 28, 2026Jianshen Zhu, Raveena Rai, Taiyo Sohkawa +4PolymerMolecular Descriptors

  17. Periodic Topological Deep Learning for Polymer Design and Discovery

    May 26, 2026Yasharth Yadav, Tze Kwang Gerald Er, Atsushi Goto +1PolymerMolecular Descriptors

  18. SurfDesign: Effective Protein Design on Molecular Surfaces

    May 25, 2026Fang Wu, Shuting Jin, Xiangru Tang +5Protein DesignMolecular Descriptors

  19. It's All Connected: Topology-Aware Structural Graph Encoding Improves Performance on Polymer Prediction

    May 11, 2026H. Ibrahim Erdogan, Punith Raviswamy, Nikita Agrawal +5PolymerGraph Neural Networks

  20. Beyond the Black Box: An Interpretable Machine Learning Framework for Predicting Electronic Structure Microdescriptors and Structure-Performance Relationships in Fe-based Catalytic Systems

    May 9, 2026Oyinkansola RomiluyiHeterogeneous CatalysisMolecular Descriptors

  21. A Comparative Study of QSPR Methods on a Unique Multitask PAMPA dataset

    May 1, 2026Andrs Formanek, Anna Vincze, Richrd Bicsak +3Molecular DescriptorsSpectral Algorithms

  22. Predictive Modelling of Natural Medicinal Compounds for Alzheimer disease Using Machine Learning and Cheminformatics

    Apr 20, 2026Hafiza Syeda Yusra Tirmizi, Syed Ibad Hasnain, Muhammad Faris +2Molecular DescriptorsAlzheimer

  23. Higher order PCA-like rotation-invariant features for detailed shape descriptors modulo rotation

    Jan 6, 2026Jarek DudaRotationPrincipal Component Analysis