Interpreting GFlowNets for Drug Discovery: Extracting Actionable Insights for Medicinal Chemistry

Amirtha Varshini Anbuchezhiyan Sindhanai, Duminda S Ranasinghe, Hok Hei Tam

Keywords: Interpretability, Generative Flow Networks, GFlowNets, Structured generative models, Molecular design, Drug discovery, Reaction graph modeling, Gradient-based saliency, Counterfactual analysis, Sparse autoencoders, Concept attribution, Latent representations, Trustworthy AI, Scientific machine learning, Medicinal chemistry

Submission Number: 177