Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES. - Esben Jannik Bjerrum; Christian Margreitter; Thomas Blaschke; Raquel Lopez-Rios de Castro (CoRR, 2022)

Modular Software for Generating and Modeling Diverse Polymer Databases. - Alejandro Santana-Bonilla; Raquel Lopez-Rios de Castro; Peike Sun; Robert M. Ziolek; Christian D. Lorenz (J. Chem. Inf. Model., 2023)

Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES. - Esben Jannik Bjerrum; Christian Margreitter; Thomas Blaschke; Simona Kolarova; Raquel Lopez-Rios de Castro (J. Comput. Aided Mol. Des., 2023)

Automated Analysis of Soft Matter Interfaces, Interactions, and Self-Assembly with PySoftK. - Raquel Lopez-Rios de Castro; Alejandro Santana-Bonilla; Robert M. Ziolek; Christian D. Lorenz (J. Chem. Inf. Model., 2025)

PyPackIT: Automated Research Software Engineering for Scientific Python Applications on GitHub. - Armin Ariamajd; Raquel Lopez-Rios de Castro; Andrea Volkamer (CoRR, 2025)