Download PDFOpen PDF in browserDomain Knowledge Infused Generative Models for Drug Discovery Synthetic Data11 pages•Published: April 19, 2026AbstractThe role of Artificial Intelligence (AI) is growing in every stage of drug development. Nevertheless, a major challenge in drug discovery AI remains: Drug pharmacokinetic (PK) and Drug-Target Interaction datasets collected in different studies often exhibit limited overlap, creating data overlap sparsity. Thus, data curation becomes difficult, negatively impacting downstream research investigations in high-throughput screening, polypharmacy, and drug combination. We propose xImagand-DKI, a novel SMILES/Protein-to-Pharmacokinetic/DTI (SP2PKDTI) diffusion model capable of generating an array of PK and DTI target properties conditioned on SMILES and protein inputs that exhibit data overlap sparsity. We infuse additional molecular and genomic domain knowledge from the Gene Ontology and molecular fingerprints to further improve our model performance. We show that xImagand-DKI-generated synthetic PK data closely resemble real data univariate and bivariate distributions, and can adequately fill in gaps among PK and DTI datasets. As such, xImagand-DKI is a promising solution for data overlap sparsity and may improve performance for downstream drug discovery research tasks.Keyphrases: deep learning, diffusion model, domain knowledge, drug discovery, generative model, synthetic data In: Jernej Masnec, Hamid Reza Karimian, Parisa Kordjamshidi and Yan Li (editors). Proceedings of AI for Accelerated Research Symposium, vol 3, pages 187-197.
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