66 citations
- Chalmers University of TechnologySE9 papers
- AstraZeneca (United Kingdom)GB4 papers
- Lund UniversitySE3 papers
- Centre National de la Recherche ScientifiqueFR2 papers
- Helmholtz MunichDE2 papers
- Leiden UniversityNL2 papers
- Medical University of ViennaAT2 papers
- Novartis (Switzerland)CH2 papers
- Target (Germany)DE2 papers
- University of CambridgeGB2 papers
- University of GothenburgSE2 papers
- AstraZeneca (Finland)FI1 paper
4 papers · 1 filter
Publishing Neural Networks in Drug Discovery Might Compromise Training Data Privacy
Fabian P. Krüger, Johan Östman, Lewis Mervin +2
This study investigates the risks of exposing confidential chemical structures when machine learning models trained on these structures are made publicly available. We use membersh…
Modeling PROTAC Degradation Activity with Machine Learning
Stefano Ribes, Eva Nittinger, Christian Tyrchan +1
PROTACs are a promising therapeutic modality that harnesses the cell's built-in degradation machinery to degrade specific proteins. Despite their potential, developing new PROTACs…
Orbital dynamics in galactic potentials under mass transfer
Eduárd Illés, Dániel Jánosi, Tamás Kovács
Time-dependent potentials are common in galactic systems that undergo significant evolution, interactions, or encounters with other galaxies, or when there are dynamic processes li…
An end-to-end attention-based approach for learning on graphs
David Buterez, Jon Paul Janet, Dino Oglic +1
There has been a recent surge in transformer-based architectures for learning on graphs, mainly motivated by attention as an effective learning mechanism and the desire to supersed…