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Found 3 papers, 1 papers with code
Mitigating Molecular Aggregation in Drug Discovery with Predictive Insights from Explainable AI
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.
Quantifying the Intrinsic Usefulness of Attributional Explanations for Graph Neural Networks with Artificial Simulatability Studies
In this work, we extend artificial simulatability studies to the domain of graph neural networks.
MEGAN: Multi-Explanation Graph Attention Network
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.
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