Benchmarking Molecular Representations and Machine Learning Algorithms for Asymmetric Catalysis: A Palladium-Catalysed Decarboxylative Asymmetric Allylic Alkylation Case Study

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

Quantitative Cryogenic Orbitrap Secondary Ion Mass Spectrometry for Structural Characterization of Lipid Nanoparticles

Joseph W. Roberts, Anna Kotowska, Eduardo Aguilar-Bejarano, Evan Collins, Jacob Witten, Alexandra Howard, Andrew Hook, David A. Winkler, Karen Alvey, Grazziela Figueredo, David J. Scurr, Daniel G. Anderson, Morgan R. Alexander^*

ML model — with the MIT Anderson Lab.

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^*

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^*

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

Eduardo Aguilar-Bejarano, Ender Özcan, Raja K. Rit, Hongyi Li, Hon Wai Lam, Jonathan C. Moore, Simon Woodward,^* Grazziela Figueredo^*

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

Eduardo Aguilar-Bejarano, Viraj Deorukhkar, Simon Woodward^*