I agree that this site is using cookies. You can find further informations here.
X
Mercado, Rocío
256  results:
Search for persons X
?
1

Do Chemformers Dream of Organic Matter? Evaluating a Transf..:

Westerlund, Annie M. ; Manohar Koki, Siva ; Kancharla, Supriya...
Journal of Chemical Information and Modeling.  64 (2024)  8 - p. 3021-3033 , 2024
Link: https://doi.org/10.1021/..
 
?
2

Modeling PROTAC degradation activity with machine learning:

Ribes, Stefano ; Nittinger, Eva ; Tyrchan, Christian.
Artificial Intelligence in the Life Sciences.  6 (2024)  - p. 100104 , 2024
Link: https://doi.org/10.1016/..
 
?
3

Data Sharing in Chemistry: Lessons Learned and a Case for M..:

Mercado, Rocío ; Kearnes, Steven M. ; Coley, Connor W.
Journal of Chemical Information and Modeling.  63 (2023)  14 - p. 4253-4265 , 2023
Link: https://doi.org/10.1021/..
 
?
4

De Novo Drug Design Using Reinforcement Learning with Graph..:

Atance, Sara Romeo ; Diez, Juan Viguera ; Engkvist, Ola..
Journal of Chemical Information and Modeling.  62 (2022)  20 - p. 4863-4872 , 2022
Link: https://doi.org/10.1021/..
 
?
5

Graph networks for molecular design:

Mercado, Rocío ; Rastemo, Tobias ; Lindelöf, Edvard...
Machine Learning: Science and Technology.  2 (2021)  2 - p. 025023 , 2021
Link: https://doi.org/10.1088/..
 
?
6

Comparative Study of Deep Generative Models on Chemical Spa..:

Zhang, Jie ; Mercado, Rocío ; Engkvist, Ola.
Journal of Chemical Information and Modeling.  61 (2021)  6 - p. 2572-2581 , 2021
Link: https://doi.org/10.1021/..
 
?
7

Exploring Graph Traversal Algorithms in Graph-Based Molecul..:

Mercado, Rocío ; Bjerrum, Esben J. ; Engkvist, Ola
Journal of Chemical Information and Modeling.  62 (2021)  9 - p. 2093-2100 , 2021
Link: https://doi.org/10.1021/..
 
?
8

Practical notes on building molecular graph generative mode..:

Mercado, Rocío ; Rastemo, Tobias ; Lindelöf, Edvard...
Applied AI Letters.  1 (2020)  2 - p. , 2020
Link: https://doi.org/10.1002/..
 
?
9

Molecular representations in AI-driven drug discovery: a re..:

David, Laurianne ; Thakkar, Amol ; Mercado, Rocío.
Journal of Cheminformatics.  12 (2020)  1 - p. , 2020
Link: https://doi.org/10.1186/..
 
?
10

Combined Nuclear Magnetic Resonance and Molecular Dynamics ..:

Witherspoon, Velencia J. ; Mercado, Rocío ; Braun, Efrem...
The Journal of Physical Chemistry C.  123 (2019)  19 - p. 12286-12295 , 2019
Link: https://doi.org/10.1021/..
 
?
11

Generating carbon schwarzites via zeolite-templating:

Braun, Efrem ; Lee, Yongjin ; Moosavi, Seyed Mohamad...
Proceedings of the National Academy of Sciences.  115 (2018)  35 - p. , 2018
Link: https://doi.org/10.1073/..
 
?
12

Unexpected Diffusion Anisotropy of Carbon Dioxide in the Me..:

Forse, Alexander C. ; Gonzalez, Miguel I. ; Siegelman, Rebecca L....
Journal of the American Chemical Society.  140 (2018)  5 - p. 1663-1673 , 2018
Link: https://doi.org/10.1021/..
 
?
13

Generating carbon schwarzites via zeolite-templating:

Braun, Efrem ; Lee, Yongjin ; Moosavi, Seyed Mohamad...
Proceedings of the National Academy of Sciences of the United States of America.  115 (2018)  35 - p. E8116-E8124 , 2018
Link: https://www.jstor.org/st..
 
?
14

In Silico Design of 2D and 3D Covalent Organic Frameworks f..:

Mercado, Rocío ; Fu, Rueih-Sheng ; Yakutovich, Aliaksandr V....
Chemistry of Materials.  30 (2018)  15 - p. 5069-5086 , 2018
Link: https://doi.org/10.1021/..
 
?
15

Force Field Development from Periodic Density Functional Th..:

Mercado, Rocio ; Vlaisavljevich, Bess ; Lin, Li-Chiang...
The Journal of Physical Chemistry C.  120 (2016)  23 - p. 12590-12604 , 2016
Link: https://doi.org/10.1021/..
 
1-15