Natalia Dyubankova

According to our database, Natalia Dyubankova authored at least 9 papers between 2021 and 2025.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2025

Benchmarking molecular conformer augmentation with context-enriched training: graph-based transformer versus GNN models.

Cecile Valsecchi, Jose A. Arjona-Medina, Natalia Dyubankova, Ramil I. Nugmanov

J. Cheminformatics, December, 2025

Combining Bayesian and Evidential Uncertainty Quantification for Improved Bioactivity Modeling.

Bola Khalil, Kajetan Schweighofer, Natalia Dyubankova, Gerard J. P. van Westen, Herman van Vlijmen

J. Chem. Inf. Model., 2025

MolAgent: Biomolecular Property Estimation in the Agentic Era.

José Carlos Gómez-Tamayo, Joris Tavernier, Roy Aerts, Natalia Dyubankova, Dries Van Rompaey, Sairam Menon, Marvin N. Steijaert, Jörg Kurt Wegner, Hugo Ceulemans, Gary Tresadern, Hans De Winter, Mazen Ahmad

J. Chem. Inf. Model., 2025

2024

Quantum extremal learning.

Savvas Varsamopoulos, Evan Philip, Vincent E. Elfving, Herman W. T. van Vlijmen, Sairam Menon, Ann Vos, Natalia Dyubankova, Bert Torfs, Anthony Rowe

Quantum Mach. Intell., December, 2024

2023

Correction: Global reactivity models are impactful in industrial synthesis applications.

Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil I. Nugmanov, Andrey Gedich, Sairam Menon, Zhicai Shi, Jörg K. Wegner

J. Cheminformatics, December, 2023

Global reactivity models are impactful in industrial synthesis applications.

Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil I. Nugmanov, Andrey Gedich, Sairam Menon, Zhicai Shi, Jörg K. Wegner

J. Cheminformatics, December, 2023

2022

Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks.

Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Marwin H. S. Segler, Sepp Hochreiter, Günter Klambauer

J. Chem. Inf. Model., 2022

Bidirectional Graphormer for Reactivity Understanding: Neural Network Trained to Reaction Atom-to-Atom Mapping Task.

Ramil I. Nugmanov, Natalia Dyubankova, Andrey Gedich, Jörg Kurt Wegner

J. Chem. Inf. Model., 2022

2021

Modern Hopfield Networks for Few- and Zero-Shot Reaction Prediction.

Philipp Seidl, Philipp Renz, Natalia Dyubankova, Paulo Neves, Jonas Verhoeven, Jörg K. Wegner, Sepp Hochreiter, Günter Klambauer

CoRR, 2021