analiza aiqbench
This research introduces PMRD, a framework that enhances multimodal drug discovery by separating biological mechanism signals from modality-specific noise in zero-shot property prediction. By dynamically reweighting alignment objectives to preserve inter-drug discriminability, the method improves predictions for unseen compounds while maintaining biologically coherent representations across gene expression and cell morphology data. This advancement directly addresses critical limitations in current representation learning where direct fusion obscures transferable patterns essential for novel compound discovery.
From Cellular Responses to Pharmacological Domains: Multimodal Zero-Shot Drug Representation Learning
arXiv:2607.25322v1 Announce Type: new Abstract: 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 information and constructs a consensus response domain across three modalities. Mechanism candidate augmentation identifies locally stable factors, while retrieval-geometry attribution dynamically reweights the alignment and augmentation objectives according to whether their updates preserve inter-drug discriminability.This feedback suppresses training signals that conflict with mechanism-discriminative retrieval. PMRD further combines complementary representations through reliability-aware multiview retrieval. Experiments on public datasets show improved zero-shot property prediction and more biologically coherent drug neighborhoods. Hard-negative analysis further indicates fewer conflicts between structurally dissimilar but response-related compounds. These results support PMRD as an effective framework for mechanism-aware multimodal drug representation learning.\footnote{The code will be released upon publication.}
Abstract: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 information and constructs a consensus response domain across three modalities. Mechanism candidate augmentation identifies locally stable factors, while retrieval-geometry attribution dynamically reweights the alignment and augmentation objectives according to whether their updates preserve inter-drug this http URL feedback suppresses training signals that conflict with mechanism-discriminative retrieval. PMRD further combines complementary representations through reliability-aware multiview retrieval. Experiments on public datasets show improved zero-shot property prediction and more biologically coherent drug neighborhoods. Hard-negative analysis further indicates fewer conflicts between structurally dissimilar but response-related compounds. These results support PMRD as an effective framework for mechanism-aware multimodal drug representation learning.\footnote{The code will be released upon publication.}
Artificial Intelligence (cs.AI)
arXiv:2607.25322 [cs.AI]
(or arXiv:2607.25322v1 [cs.AI] for this version)
https://doi.org/10.48550/arXiv.2607.25322 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.
Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.
Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.
Text integral sub licența deschisă a publicației · 275 cuvinte
Subiecte conexe
[AINews] Meta Muse Wonder & Wonder Full: MSL’s Claude 5.5-tier Frontier Model
Latent Space · 13 oct. 2026
Plan, Watch, Recover: A Benchmark and Architectures for Proactive Procedural Assistance
arXiv · 15 oct. 2026
SANE Schema-aware Natural-language Evaluation of Biological Data
arXiv · 4 iun. 2026
Bypassing inference bottlenecks: Accelerating complex AI search with Retrieve-for-Train
Google Research · 15 sept. 2026