Rocio Mercado
Overview
Explore the profile of Rocio Mercado including associated specialties, affiliations and a list of published articles.
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Articles
9
Citations
176
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0
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Recent Articles
1.
Westerlund A, Manohar Koki S, Kancharla S, Tibo A, Saigiridharan L, Kabeshov M, et al.
J Chem Inf Model
. 2024 Apr;
64(8):3021-3033.
PMID: 38602390
Synthesis planning of new pharmaceutical compounds is a well-known bottleneck in modern drug design. Template-free methods, such as transformers, have recently been proposed as an alternative to template-based methods for...
2.
Mercado R, Kearnes S, Coley C
J Chem Inf Model
. 2023 Jul;
63(14):4253-4265.
PMID: 37405398
The past decade has seen a number of impressive developments in predictive chemistry and reaction informatics driven by machine learning applications to computer-aided synthesis planning. While many of these developments...
3.
Atance S, Diez J, Engkvist O, Olsson S, Mercado R
J Chem Inf Model
. 2022 Oct;
62(20):4863-4872.
PMID: 36219571
Machine learning provides effective computational tools for exploring the chemical space via deep generative models. Here, we propose a new reinforcement learning scheme to fine-tune graph-based deep generative models for...
4.
Mercado R, Bjerrum E, Engkvist O
J Chem Inf Model
. 2021 Nov;
62(9):2093-2100.
PMID: 34757744
Here, we explore the impact of different graph traversal algorithms on molecular graph generation. We do this by training a graph-based deep molecular generative model to build structures using a...
5.
Zhang J, Mercado R, Engkvist O, Chen H
J Chem Inf Model
. 2021 May;
61(6):2572-2581.
PMID: 34015916
In recent years, deep molecular generative models have emerged as promising methods for molecular design. Thanks to the rapid advance of deep learning techniques, deep learning architectures such as recurrent...
6.
David L, Thakkar A, Mercado R, Engkvist O
J Cheminform
. 2021 Jan;
12(1):56.
PMID: 33431035
The technological advances of the past century, marked by the computer revolution and the advent of high-throughput screening technologies in drug discovery, opened the path to the computational analysis and...
7.
Braun E, Lee Y, Moosavi S, Barthel S, Mercado R, Baburin I, et al.
Proc Natl Acad Sci U S A
. 2018 Aug;
115(35):E8116-E8124.
PMID: 30108146
Zeolite-templated carbons (ZTCs) comprise a relatively recent material class synthesized via the chemical vapor deposition of a carbon-containing precursor on a zeolite template, followed by the removal of the template....
8.
Forse A, Gonzalez M, Siegelman R, Witherspoon V, Jawahery S, Mercado R, et al.
J Am Chem Soc
. 2018 Jan;
140(5):1663-1673.
PMID: 29300483
Metal-organic frameworks are promising materials for energy-efficient gas separations, but little is known about the diffusion of adsorbates in materials featuring one-dimensional porosity at the nanoscale. An understanding of the...
9.
Xiang Z, Mercado R, Huck J, Wang H, Guo Z, Wang W, et al.
J Am Chem Soc
. 2015 Sep;
137(41):13301-7.
PMID: 26412410
Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh...