Publications

Peer-reviewed articles and preprints in AI for chemistry and materials science.

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Cell Patterns · 2026

Helix 1.0: An Open-Source Framework for Reproducible and Interpretable Machine Learning on Tabular Scientific Data

Eduardo Aguilar-Bejarano, Daniel Lea, Karthikeyan Sivakumar, Jimiama M. Mase, Reza Omidvar, Ruizhe Li, Troy Kettle, James Mitchell-White, Morgan R. Alexander, David A. Winkler, Grazziela Figueredo

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Graphical abstract — Interstitial Alloys Physical Chemistry Chemical Physics · 2025

Explainable GNN-Derived Structure–Property Relationships in Interstitial-Alloy Materials

Eduardo Aguilar-Bejarano, Luis Arrieta, Mauricio Gutiérrez, Ender Özcan, Simon Woodward, Grazziela Figueredo, J. Ignacio Borge-Durán

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Graphical abstract — HCat-GNet iScience (Cell Press) · 2025

Homogeneous Catalyst Graph Neural Network: A Human-Interpretable GNN Tool for Ligand Optimization in Asymmetric Catalysis

Eduardo Aguilar-Bejarano, Ender Özcan, Raja K. Rit, Hon Wai Lam, Simon Woodward, Grazziela Figueredo

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Graphical abstract — Data Curation Molecules (MDPI) · 2025

Data Checking of Asymmetric Catalysis Literature Using a Graph Neural Network Approach

Eduardo Aguilar-Bejarano, Viraj Deorukhkar, Simon Woodward

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Graphical abstract — Chiral Ligands ChemRxiv Preprint

Describing Chiral Ligands in Palladium-Catalyzed Decarboxylative Asymmetric Allylic Allylation

Declan Galvin, Eduardo Aguilar-Bejarano, David M. Rogers, Simon Woodward, Ender Özcan, Patrick J. Guiry, Grazziela Figueredo

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