HADRec is a Hierarchy-Aware Drug Recommendation framework that fuses molecular knowledge and electronic health records to improve medication recommendation. It uses LLaMA-7B to encode clinical notes, ChemBERTa to encode drug SMILES strings, and a cross‑attention mechanism for multimodal fusion, while a hierarchical predictor and consistency constraint loss enforce adherence to the ATC classification system. Experiments on MIMIC‑III and MIMIC‑IV show state‑of‑the‑art performance, strong generalization, and well‑calibrated predictions, with counterfactual evaluation indicating clinically aligned reasoning.
arXiv:2606. 07698v1 Announce Type: cross Abstract: Graph neural networks (GNNs) applied to drug-drug interaction (DDI) prediction rely exclusively on molecular structure encoded as SMILES-derived graphs.
arXiv:2603.08166v2 Announce Type: replace Abstract: Automated Drug Combination Extraction (DCE) from large-scale biomedical literature is crucial for advancing precision medicine and pharmacological...
arXiv:2510. 21084v3 Announce Type: replace-cross Abstract: Large language models (LLMs) have shown strong potential for clinical decision support through their advanced language understanding and reasoning capabilities.
arXiv:2609.06779v1 Announce Type: cross Abstract: Drug repurposing aims to identify new therapeutic uses for existing compounds and, compared with de novo drug discovery, offers a faster and more cos...
arXiv:2609.15713v1 Announce Type: new Abstract: Recent approaches to 30-day hospital readmission prediction rely on pre-trained language models applied to discharge summaries. Although these methods...
The paper introduces Hyperbolic Clinical Ontology Embeddings (HCOE), a method that transforms frozen BioBERT embeddings into a Poincaré ball to capture medical code hierarchies. HCOE employs ontology-guided contrastive learning and coarse‑to‑fine ontology‑path aggregation, leveraging ICD, CCS, and ATC hierarchies. Experiments on MIMIC‑IV demonstrate superior performance in clinical relation prediction, hierarchy transfer, and various predictive tasks such as mortality, readmission, medication recommendation, and rare drug prediction.
VINCENT is a post‑training framework that provides validated, chemically coherent explanations for drug synergy predictions by extracting atom‑pair evidence from attention and gradient signals, grouping them into motifs, and refining these motifs through repeated local perturbations. On a literature‑annotated subset of 25 drug pairs, VINCENT achieves a mean motif recall of 0.826, outperforming baselines (0.49–0.66). Across 71 test pairs, its validated interaction scores yield a TP/TN separation of 3.36, indicating more accurate recovery of literature‑supported molecular regions and better alignment with predictor behavior.
Accurate prediction of patient-specific therapeutic response from pre-treatment transcriptomes is hindered by the scarcity of matched clinical response labels and post-treatment molecular profiles. Preclinical transfer-learning models can simulate drug-induced expression changes but are often hard to interpret and unstable, whereas knowledge-graph methods provide mechanistic context yet remain static and fail to capture drug-induced transcriptomic perturbation dynamics.
The paper introduces a unified pre‑training framework for medical representations that incorporates hierarchical sub‑token aggregation, partial masking, and cross‑reference mechanisms to better capture the structure of medical codes. The resulting model outperforms existing BERT‑based approaches on pre‑training tasks and downstream clinical predictions, such as dementia onset and hospitalization. An in‑silico drug repositioning study for Alzheimer’s disease demonstrates the framework’s ability to rediscover known drugs and prioritize new hypotheses without external literature, establishing a workflow for hypothesis generation and prioritization based on observational data.
Drug synergy prediction estimates whether two drugs produce a stronger joint effect than expected from their individual activities. For drug combination discovery, a single synergy score is often not...
arXiv:2607. 04557v1 Announce Type: cross Abstract: Accurate prediction of patient-specific therapeutic response from pre-treatment transcriptomes is hindered by the scarcity of matched clinical response labels and post-treatment molecular profiles.
arXiv:2608. 11444v1 Announce Type: cross Abstract: Drug response prediction (DRP) models are an active area of research in pharmacogenomics, with growing potential to accelerate the identification of effective anticancer drugs.