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Showing 19 publications
Retrosynformer: planning multi-step chemical synthesis routes via a decision transformer
Unlocking the Chemical Space for Rechargeable Batteries with a Generative Solvent Design System
PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructures
Computational Identification of Active Drug Metabolites for Human Protein Targets
Do humans and large language models agree on the quality of synthesis plans?
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
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 8 research projects
New Paradigms for Deep Generative Modeling of Polymers (POLYGEN)
POLYGEN: New Paradigms for Deep Generative Modeling of Polymers.
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
New strategies for breaking intrinsic antibiotic resistance of mycobacteria
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