Ola Engkvist
Showing 32 publications
Temporal Evaluation of Uncertainty Quantification Under Distribution Shift
Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery
Temporal Evaluation of Probability Calibration with Experimental Errors
Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse
Utilizing reinforcement learning for de novo drug design
Evaluation of reinforcement learning in transformer-based molecular design
Metis: a python-based user interface to collect expert feedback for generative chemistry models
Exhaustive local chemical space exploration using a transformer model
Expanding the chemical space using a chemical reaction knowledge graph
QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in 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
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design
Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation
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
Parallel Capsule Networks for Classification of White Blood Cells
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