Benchmarking Molecular Representations and Machine Learning Algorithms for Asymmetric Catalysis

Eduardo Aguilar-Bejarano, et al.

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

J. W. Roberts, A. Kotowska, Eduardo Aguilar-Bejarano, et al.

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-Durán

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

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

Eduardo Aguilar-Bejarano, Viraj Deorukhkar, Simon Woodward