Deep learning has been extensively utilized in the domains of bioinformatics and
chemoinformatics, yielding compelling results. However, neural networks have …

Explainable machine learning is increasingly used in drug discovery to help rationalize
compound property predictions. Feature attribution techniques are popular choices within …

Here we introduce a novel method to interpret the predictions of graph neural networks
(GNNs) based on Myerson values from cooperative game theory. Myerson values are …

Humans are exposed to a multitude of chemicals (eg pharmaceuticals and cosmetics) and
the safety of these needs to be demonstrated. Quantitative structure-activity relationship …

abstract The Bioconcentration Factor (BCF) is an important parameter in the environmental
risk assessment of chemicals, relevant for industrial and academic research as well as …

Abstract Machine learning (ML) models have been increasingly applied in chemical
engineering, chemistry, molecular modeling, bioinformatics, and related fields. Although …