Search Results for author: Jonas Teufel

Found 3 papers, 1 papers with code

Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI

no code implementations3 Jun 2023 Hunter Sturm, Jonas Teufel, Kaitlin A. Isfeld, Pascal Friederich, Rebecca L. Davis

As the importance of high-throughput screening (HTS) continues to grow due to its value in early stage drug discovery and data generation for training machine learning models, there is a growing need for robust methods for pre-screening compounds to identify and prevent false-positive hits.

Drug Discovery

MEGAN: Multi-Explanation Graph Attention Network

1 code implementation23 Nov 2022 Jonas Teufel, Luca Torresi, Patrick Reiser, Pascal Friederich

Unlike existing graph explainability methods, our network can produce node and edge attributional explanations along multiple channels, the number of which is independent of task specifications.

Explainable artificial intelligence Graph Attention +2

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