Rocio Mercado
Showing 12 publications
Prediction of Permeability and Efflux Using Multitask Learning
Predicting PROTAC-mediated ternary complexes with AlphaFold3 and Boltz-1
LAGOM: A transformer-based chemical language model for drug metabolite prediction
Retrosynformer: planning multi-step chemical synthesis routes via a decision transformer
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 6 research projects
New Paradigms for Deep Generative Modeling of Polymers (POLYGEN)
NEST project Solid Polymer ElectrolytE Discovery (SPEED)
Time-Resolved Imaging and Multi-Channel Evaluation of Cellular Dynamics (TIMED)
Language models for accelerated materials design of multi-component oxides
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