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Rocío Mercado
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Cited by
Year
Molecular representations in AI-driven drug discovery: a review and practical guide
L David, A Thakkar, R Mercado, O Engkvist
Journal of Cheminformatics 12 (1), 56, 2020
3722020
The materials genome in action: identifying the performance limits for methane storage
CM Simon, J Kim, DA Gomez-Gualdron, JS Camp, YG Chung, RL Martin, ...
Energy & Environmental Science 8 (4), 1190-1199, 2015
3722015
What are the best materials to separate a xenon/krypton mixture?
CM Simon, R Mercado, SK Schnell, B Smit, M Haranczyk
Chemistry of Materials 27 (12), 4459-4475, 2015
2572015
Systematic tuning and multifunctionalization of covalent organic polymers for enhanced carbon capture
Z Xiang, R Mercado, JM Huck, H Wang, Z Guo, W Wang, D Cao, ...
Journal of the American Chemical Society 137 (41), 13301-13307, 2015
2192015
Graph Networks for Molecular Design
R Mercado, T Rastemo, E Lindelöf, G Klambauer, O Engkvist, H Chen, ...
ChemRxiv, 2020
1702020
In silico design of 2D and 3D covalent organic frameworks for methane storage applications
R Mercado, RS Fu, AV Yakutovich, L Talirz, M Haranczyk, B Smit
Chemistry of Materials 30 (15), 5069-5086, 2018
1342018
Generating carbon schwarzites via zeolite-templating
E Braun, Y Lee, SM Moosavi, S Barthel, R Mercado, IA Baburin, ...
Proceedings of the National Academy of Sciences 115 (35), E8116-E8124, 2018
1282018
Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks
R Mercado, B Vlaisavljevich, LC Lin, K Lee, Y Lee, JA Mason, DJ Xiao, ...
Journal of Physical Chemistry C, 2016
1092016
Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)
AC Forse, MI Gonzalez, RL Siegelman, VJ Witherspoon, S Jawahery, ...
Journal of the American Chemical Society 140 (5), 1663-1673, 2018
782018
De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models
SR Atance, JV Diez, O Engkvist, S Olsson, R Mercado
Journal of chemical information and modeling 62 (20), 4863-4872, 2022
612022
Comparative study of deep generative models on chemical space coverage
J Zhang, R Mercado, O Engkvist, H Chen
Journal of Chemical Information and Modeling 61 (6), 2572-2581, 2021
542021
Amortized tree generation for bottom-up synthesis planning and synthesizable molecular design
W Gao, R Mercado, CW Coley
arXiv preprint arXiv:2110.06389, 2021
402021
Practical notes on building molecular graph generative models
R Mercado, T Rastemo, E Lindelöf, G Klambauer, O Engkvist, H Chen, ...
Applied AI Letters 1 (2), 2020
202020
Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks
VJ Witherspoon, R Mercado, E Braun, A Mace, J Bachman, JR Long, ...
The Journal of Physical Chemistry C 123 (19), 12286-12295, 2019
192019
Data sharing in chemistry: lessons learned and a case for mandating structured reaction data
R Mercado, SM Kearnes, CW Coley
Journal of Chemical Information and Modeling 63 (14), 4253-4265, 2023
142023
Exploring graph traversal algorithms in graph-based molecular generation
R Mercado, EJ Bjerrum, O Engkvist
Journal of Chemical Information and Modeling 62 (9), 2093-2100, 2021
142021
De novo PROTAC design using graph-based deep generative models
D Nori, CW Coley, R Mercado
arXiv preprint arXiv:2211.02660, 2022
72022
Computer-aided search for materials to store natural gas for vehicles
CM Simon, J Kim, DA Gomez-Gualdron, YG Chung, RL Martin, ...
Frontiers for Young Minds 3, 2015
32015
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis
AM Westerlund, S Manohar Koki, S Kancharla, A Tibo, L Saigiridharan, ...
Journal of Chemical Information and Modeling, 2024
2024
A transferable Boltzmann generator for small-molecule conformers
J Viguera Diez, S Romeo Atance, O Engkvist, R Mercado, S Olsson
ELLIS Machine Learning for Molecule Discovery Workshop, 2021
2021
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Articles 1–20