Rocio Mercado
Showing 8 publications
Do Chemformers Dream of Organic Matter? Evaluating a Transformer Model for Multistep Retrosynthesis
Modeling PROTAC degradation activity with machine learning
A comprehensive review of emerging approaches in machine learning for de novo PROTAC design
Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data
De Novo Drug Design Using Reinforcement Learning with Graph- Based Deep Generative Models
Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation
Graph networks for molecular design
Practical notes on building molecular graph generative models
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Showing 2 research projects
Modeling cellular uptake via the IFITM pathway for data-driven drug design
An integrated molecular dynamics and deep learning framework for multi-modal materials data