Ola Engkvist
Showing 35 publications
Temporal Evaluation of Probability Calibration with Experimental Errors
Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery
Temporal Evaluation of Uncertainty Quantification Under Distribution Shift
Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse
Scoring the synthesizability of any novel non-natural amino acid
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
Navigating the Maize: cyclic and conditional computational graphs for molecular simulation
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
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.