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)

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)

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)

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, 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, 2023)

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 002 (Quantum Mach. Intell., 2024)

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, 2025)