Rocío Mercado

16 papers A* 1Journal 15
YearRankTypeTitle / Venue / Authors
2026 J jnl
PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructures.
J. Cheminformatics
Stefano Ribes, Ranxuan Zhang, Télio Cropsal, Anders Källberg, Christian Tyrchan, Eva Nittinger, Rocío Mercado
2026 J jnl
Sustainable Materials Discovery in the Era of Artificial Intelligence.
CoRR
Sajid Mannan, Rupert J. Myers, Rohit Batra, Rocío Mercado, Lothar Wondraczek, N. M. Anoop Krishnan
2026 J jnl
deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models.
Trans. Mach. Learn. Res.
Frederik L. Johansen, Ulrik Friis-Jensen, Erik B. Dam, Kirsten M. Ø. Jensen, Rocío Mercado, Raghavendra Selvan
2025 J jnl
Compressing Biology: Evaluating the Stable Diffusion VAE for Phenotypic Drug Discovery.
CoRR
Télio Cropsal, Rocío Mercado
2025 J jnl
LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models.
CoRR
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
2025 J jnl
deCIFer: Crystal Structure Prediction from Powder Diffraction Data using Autoregressive Language Models.
CoRR
Frederik L. Johansen, Ulrik Friis-Jensen, Erik Bjørnager Dam, Kirsten M. Ø. Jensen, Rocío Mercado, Raghavendra Selvan
2024 J jnl
A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design.
CoRR
Yossra Gharbi, Rocío Mercado
2024 J jnl
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis.
J. Chem. Inf. Model.
Annie M. Westerlund, Siva Manohar Koki, Supriya Kancharla, Alessandro Tibo, Lakshidaa Saigiridharan, Mikhail Kabeshov, Rocío Mercado, Samuel Genheden
2023 J jnl
Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data.
J. Chem. Inf. Model.
Rocío Mercado, Steven M. Kearnes, Connor W. Coley
2022 A* conf
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design.
ICLR
Wenhao Gao, Rocío Mercado, Connor W. Coley
2022 J jnl
De novo PROTAC design using graph-based deep generative models.
CoRR
Divya Nori, Connor W. Coley, Rocío Mercado
2022 J jnl
Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation.
J. Chem. Inf. Model.
Rocío Mercado, Esben Jannik Bjerrum, Ola Engkvist
2021 J jnl
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design.
CoRR
Wenhao Gao, Rocío Mercado, Connor W. Coley
2021 J jnl
Comparative Study of Deep Generative Models on Chemical Space Coverage.
J. Chem. Inf. Model.
Jie Zhang, Rocío Mercado, Ola Engkvist, Hongming Chen
2021 J jnl
Graph networks for molecular design.
Mach. Learn. Sci. Technol.
Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum
2020 J jnl
Molecular representations in AI-driven drug discovery: a review and practical guide.
J. Cheminformatics
Laurianne David, Amol Thakkar, Rocío Mercado, Ola Engkvist