143 citations · 343 across the 8 of their papers we have counts for
4 papers · 1 filter
Industry-Scale Orchestrated Federated Learning for Drug Discovery
Martijn Oldenhof, Gergely Ács, Balázs Pejó +44
To apply federated learning to drug discovery we developed a novel platform in the context of European Innovative Medicines Initiative (IMI) project MELLODDY (grant n°831472), whic…
Autonomous Drug Design with Multi-Armed Bandits
Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan +2
Recent developments in artificial intelligence and automation support a new drug design paradigm: autonomous drug design. Under this paradigm, generative models can provide suggest…
Implications of Topological Imbalance for Representation Learning on Biomedical Knowledge Graphs
Stephen Bonner, Ufuk Kirik, Ola Engkvist +2
Adoption of recently developed methods from machine learning has given rise to creation of drug-discovery knowledge graphs (KG) that utilize the interconnected nature of the domain…
Application of generative autoencoder in de novo molecular design
Thomas Blaschke, Marcus Olivecrona, Ola Engkvist +2
A major challenge in computational chemistry is the generation of novel molecular structures with desirable pharmacological and physiochemical properties. In this work, we investig…