Rocío Mercado

According to our database, Rocío Mercado authored at least 17 papers between 2020 and 2026.

Collaborative distances:

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

2026

PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructures.

Stefano Ribes, Ranxuan Zhang, Télio Cropsal, Anders Källberg, Christian Tyrchan, Eva Nittinger, Rocío Mercado

J. Cheminformatics, December, 2026

Beyond Manual Curation: Augmenting Targeted Protein Degradation Databases via Agentic Literature Extraction Workflows.

Yaochen Rao, Farzaneh Jalalypour, N. M. Anoop Krishnan, Rocío Mercado

CoRR, May, 2026

QT-Net: Rethinking Evaluation of AI Models in Atomic Chemical Space.

Pablo Martínez Crespo, Stefano Ribes, Martin Rahm, Richard Beckmann, Robert S. Jordan, Marisa Gliege, Santiago Miret, Vijay Kris Narasimhan, Rocío Mercado

CoRR, May, 2026

Sustainable Materials Discovery in the Era of Artificial Intelligence.

Sajid Mannan, Rupert J. Myers, Rohit Batra, Rocío Mercado, Lothar Wondraczek, N. M. Anoop Krishnan

CoRR, January, 2026

deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models.

Frederik L. Johansen, Ulrik Friis-Jensen, Erik B. Dam, Kirsten M. Ø. Jensen, Rocío Mercado, Raghavendra Selvan

Trans. Mach. Learn. Res., 2026

2025

LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models.

Siddharth Betala, Samuel P. Gleason, Ali Ramlaoui, Andy Xu, Georgia Channing, Daniel Levy, Clémentine Fourrier, Nikita Kazeev, Chaitanya K. Joshi, Sékou-Oumar Kaba, Félix Therrien, Alex Hernández-García, Rocío Mercado, N. M. Anoop Krishnan, Alexandre Duval

CoRR, December, 2025

Compressing Biology: Evaluating the Stable Diffusion VAE for Phenotypic Drug Discovery.

Télio Cropsal, Rocío Mercado

CoRR, October, 2025

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

A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design.

Yossra Gharbi, Rocío Mercado

CoRR, 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