Ola Engkvist
Showing 21 publications
Utilizing reinforcement learning for de novo drug design
De novo generated combinatorial library design
Industry-Scale Orchestrated Federated Learning for Drug Discovery
Link-INVENT: generative linker design with reinforcement learning
Transformer-based molecular optimization beyond matched molecular pairs
A review of biomedical datasets relating to drug discovery: a knowledge graph perspective
Autonomous Drug Design with Multi-Armed Bandits
Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules
Evaluation guidelines for machine learning tools in the chemical sciences
De Novo Drug Design Using Reinforcement Learning with Graph- Based Deep Generative Models
Implications of topological imbalance for representation learning on biomedical knowledge graphs
Human-in-the-loop assisted de novo molecular design
Improving de novo molecular design with curriculum learning
Prediction of the Chemical Context for Buchwald-Hartwig Coupling Reactions
Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction
DockStream: a docking wrapper to enhance de novo molecular design
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design
Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation
Parallel Capsule Networks for Classification of White Blood Cells
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