Molecular representations in AI-driven drug discovery: a review and practical guide. - Laurianne David; Amol Thakkar; Rocío Mercado; Ola Engkvist (J. Cheminformatics, 2020)

Comparative Study of Deep Generative Models on Chemical Space Coverage. - Jie Zhang 089; Rocío Mercado; Ola Engkvist; Hongming Chen 001 (J. Chem. Inf. Model., 2021)

Graph networks for molecular design. - Rocío Mercado; Tobias Rastemo; Edvard Lindelöf; Günter Klambauer; Ola Engkvist; Hongming Chen 001; Esben Jannik Bjerrum (Mach. Learn. Sci. Technol., 2021)

Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design. - Wenhao Gao 001; Rocío Mercado; Connor W. Coley (ICLR, 2022)

De novo PROTAC design using graph-based deep generative models. - Divya Nori; Connor W. Coley; Rocío Mercado (CoRR, 2022)

De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models. - Sara Romeo Atance; Juan Viguera Diez; Ola Engkvist; Simon Olsson; Rocío Mercado (J. Chem. Inf. Model., 2022)

Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation. - Rocío Mercado; Esben Jannik Bjerrum; Ola Engkvist (J. Chem. Inf. Model., 2022)

Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data. - Rocío Mercado; Steven M. Kearnes; Connor W. Coley (J. Chem. Inf. Model., 2023)

A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design. - Yossra Gharbi; Rocío Mercado (CoRR, 2024)

Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis. - Annie M. Westerlund; Siva Manohar Koki; Supriya Kancharla; Alessandro Tibo; Lakshidaa Saigiridharan; Mikhail Kabeshov; Rocío Mercado; Samuel Genheden (J. Chem. Inf. Model., 2024)

deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models. - Frederik L. Johansen; Ulrik Friis-Jensen; Erik Bjørnager Dam; Kirsten M. Ø. Jensen; Rocío Mercado; Raghavendra Selvan (CoRR, 2025)