Rocio Mercado

Assistant Professor at Data Science and AI

For more information, see the AI for Biomolecular Engineering (AIBE) research group page at .

Source: chalmers.se
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Showing 6 publications

2023

Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis

Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla et al
Journal of Chemical Information and Modeling. Vol. In Press
Journal article
2023

Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data

Rocio Mercado, Steven M. Kearnes, Connor W. Coley
Journal of Chemical Information and Modeling. Vol. 63 (14), p. 4253-4265
Review article
2022

De Novo Drug Design Using Reinforcement Learning with Graph- Based Deep Generative Models

Sara Romeo Atance, Juan Viguera Diez, Ola Engkvist et al
Journal of Chemical Information and Modeling. Vol. 62 (20), p. 4863-4872
Journal article
2021

Graph networks for molecular design

Rocio Mercado, Tobias Rastemo, Edvard Lindelöf et al
Machine Learning: Science and Technology. Vol. 2 (2)
Journal article
2021

Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation

Rocio Mercado, Esben Jannik Bjerrum, Ola Engkvist
Journal of Chemical Information and Modeling. Vol. In Press
Journal article
2020

Practical notes on building molecular graph generative models

Rocio Mercado, Tobias Rastemo, Edvard Lindelof et al
Applied AI Letters. Vol. 1 (2)
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Showing 1 research projects

2024–2027

Modeling cellular uptake via the IFITM pathway for data-driven drug design

Rocio Mercado Data Science and AI
Swedish Research Council (VR)

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