From Cellular Responses to Pharmacological Domains: Multimodal Zero-Shot Drug Representation Learning
Multimodal drug discovery enables drug representation learning beyond chemical structure by incorporating cellular responses such as gene expression and cell morphology. However, direct fusion and instance-level contrastive alignment may mix mechanism-related signals with modality-specific noise and incorrectly separate structurally dissimilar but biologically related compounds. This limitation can obscure transferable mechanism patterns required for predicting the properties of unseen compounds. We introduce PMRD, a pharmacological response domain-guided framework for multimodal zero-shot drug property prediction. PMRD separates mechanism-consistent factors from modality-specific informa...
| Authors | Jintao Huang, Lu Leng, Ziyuan Yang |
|---|---|
| Primary category | cs.AI |
| Published | 28 July 2026 |
| Last updated at source | 28 July 2026 |
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