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Rocío Mercado

Observed names: Mercado Oropeza, Rocío, Mercado, Rocio, Mercado, Rocío, Rocio Mercado, Rocío Mercado, Rocío Mercado Oropeza
Observed institutions: Lawrence Berkeley National Laboratory, Norwegian University of Science and Technology, Science for Life Laboratory, AstraZeneca (Sweden), École Polytechnique Fédérale de Lausanne, Massachusetts Institute of Technology, Chalmers University of Technology, University of Gothenburg, University of California, Berkeley
ORCID: 0000-0002-6170-6088
Observed ORCID: 0000-0002-6170-6088
OpenAlex ID: A5090993508
Molecular representations in AI-driven drug discovery: a review and practical guide
2020 · Laurianne David, Amol Thakkar, et al. · Journal of Cheminformatics · 604
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The materials genome in action: identifying the performance limits for methane storage
2015 · Cory M. Simon, Jihan Kim, et al. · Energy & Environmental Science · 381
What Are the Best Materials To Separate a Xenon/Krypton Mixture?
2015 · Cory M. Simon, Rocio Mercado, et al. · Chemistry of Materials · 274
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Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture
2015 · Zhonghua Xiang, Rocio Mercado, et al. · Journal of the American Chemical Society · 239
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Graph networks for molecular design
2020 · Rocío Mercado, Tobias Rastemo, et al. · Machine Learning Science and Technology · 189
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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications
2018 · Rocío Mercado, Rueih-Sheng Fu, et al. · Chemistry of Materials · 181
Generating carbon schwarzites via zeolite-templating
2018 · Efrem Braun, Yongjin Lee, et al. · Proceedings of the National Academy of Sciences · 122
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Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks
2016 · Rocio Mercado, Bess Vlaisavljevich, et al. · The Journal of Physical Chemistry C · 118
De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models
2022 · Sara Romeo Atance, Juan Viguera Diez, et al. · Journal of Chemical Information and Modeling · 114
Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)
2018 · Alexander C. Forse, Miguel I. Gonzalez, et al. · Journal of the American Chemical Society · 94
Comparative Study of Deep Generative Models on Chemical Space Coverage
2021 · Jie Zhang, Rocío Mercado, et al. · Journal of Chemical Information and Modeling · 61
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Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data
2023 · Rocío Mercado, Steven M. Kearnes, et al. · Journal of Chemical Information and Modeling · 50
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Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design
2021 · Gao, Wenhao, Mercado, Rocío, et al. · arXiv (Cornell University) · 37
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Practical notes on building molecular graph generative models
2020 · Rocío Mercado, Tobias Rastemo, et al. · Applied AI Letters · 35
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Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis
2024 · Annie M. Westerlund, Siva Manohar Koki, et al. · Journal of Chemical Information and Modeling · 34
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A comprehensive review of emerging approaches in machine learning for de novo PROTAC design
2024 · Yossra Gharbi, Rocío Mercado · Digital Discovery · 30
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Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation
2021 · Rocío Mercado, Esben J. Bjerrum, et al. · Journal of Chemical Information and Modeling · 29
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De novo PROTAC design using graph-based deep generative models
2022 · Nori, Divya, Coley, Connor W., et al. · arXiv (Cornell University) · 24
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Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M 2 (dobdc) Metal–Organic Frameworks
2019 · Velencia J. Witherspoon, Rocío Mercado, et al. · The Journal of Physical Chemistry C · 21
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Modeling PROTAC degradation activity with machine learning
2024 · Stefano Ribes, Eva Nittinger, et al. · Artificial Intelligence in the Life Sciences · 17
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LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models
2025 · Betala, Siddharth, Gleason, Samuel P., et al. · arXiv (Cornell University) · 7
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PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructures
2026 · Stefano Ribes, Ranxuan Zhang, et al. · Journal of Cheminformatics · 5
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Descriptor and graph-based molecular representations in prediction of copolymer properties using machine learning
2026 · Elaheh Kazemi-Khasragh, Rocío Mercado, et al. · Computational Materials Science · 5
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Enhancing PROTAC Ternary Complex Prediction with Ligand Information in AlphaFold 3
2025 · Francisco Erazo, Nils Dunlop, et al. · ChemRxiv · 5
Artificial intelligence for life-cycle-aware sustainable materials discovery
2026 · Sajid Mannan, Rupert J. Myers, et al. · Nature Sustainability · 3
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Works count: 82
Citation count: 2,724
H-index: 20
I10-index: 21
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