Rocío Mercado

According to our database, Rocío Mercado authored at least 9 papers between 2020 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

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

2023

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., July, 2023

2022

Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation.

Rocío Mercado, Esben Jannik Bjerrum, Ola Engkvist

J. Chem. Inf. Model., 2022

<i>De Novo</i> 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

De novo PROTAC design using graph-based deep generative models.

Divya Nori, Connor W. Coley, Rocío Mercado

CoRR, 2022

Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design.

Wenhao Gao, Rocío Mercado, Connor W. Coley

Proceedings of the Tenth International Conference on Learning Representations, 2022

2021

Graph networks for molecular design.

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

Mach. Learn. Sci. Technol., 2021

Comparative Study of Deep Generative Models on Chemical Space Coverage.

Jie Zhang, Rocío Mercado, Ola Engkvist, Hongming Chen

J. Chem. Inf. Model., 2021

2020

Molecular representations in AI-driven drug discovery: a review and practical guide.

Laurianne David, Amol Thakkar, Rocío Mercado, Ola Engkvist

J. Cheminformatics, 2020