Ola Engkvist

Showing 19 publications
Link-INVENT: generative linker design with reinforcement learning
Industry-Scale Orchestrated Federated Learning for Drug Discovery
Transformer-based molecular optimization beyond matched molecular pairs
Autonomous Drug Design with Multi-Armed Bandits
Improving de novo molecular design with curriculum learning
Prediction of the Chemical Context for Buchwald-Hartwig Coupling Reactions
Implications of topological imbalance for representation learning on biomedical knowledge graphs
Human-in-the-loop assisted de novo molecular design
Evaluation guidelines for machine learning tools in the chemical sciences
A review of biomedical datasets relating to drug discovery: a knowledge graph perspective
Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction
Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules
De Novo Drug Design Using Reinforcement Learning with Graph- Based Deep Generative Models
Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation
Parallel Capsule Networks for Classification of White Blood Cells
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design
DockStream: a docking wrapper to enhance de novo molecular design
Download publication list
You can download this list to your computer.
Filter and download publication list
As logged in user (Chalmers employee) you find more export functions in MyResearch.
You may also import these directly to Zotero or Mendeley by using a browser plugin. These are found herer:
Zotero Connector
Mendeley Web Importer
The service SwePub offers export of contents from Research in other formats, such as Harvard and Oxford in .RIS, BibTex and RefWorks format.