arXiv:2607. 02928v1 Announce Type: new Abstract: Cold-start drug-drug interaction (DDI) prediction for new drugs is critical for minimizing unexpected adverse drug reactions.
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: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.
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.
arXiv:2607. 07611v1 Announce Type: new Abstract: Background: Graph neural networks improve computational prediction of polypharmacy side effects, but standard binary cross-entropy training allocates equal capacity to well-classified and difficult examples, potentially missing clinically significant interactions.
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.
arXiv:2407. 07357v3 Announce Type: replace Abstract: Predicting signed interactions in biological networks is crucial for understanding drug mechanisms and facilitating drug repurposing.
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:2607. 01627v1 Announce Type: cross Abstract: Accurate protein-protein interaction (PPI) prediction is central to functional genomics, disease mechanism discovery, and drug development.
SMILESGNN is a multimodal architecture that fuses a SMILES Transformer encoder with a GATv2 graph encoder through cross‑attention, enabling interpretable clinical toxicity predictions. The model retains an explicit graph branch, allowing GNNExplainer to identify substructures linked to toxicity. On the ClinTox dataset it achieves an AUC‑ROC of 0.987 and F1 of 0.906 with only 0.4 M parameters, while on Tox21 it attains a mean AUC‑ROC of 0.750, comparable to strong single‑modality baselines.
arXiv:2609.37384v1 Announce Type: new Abstract: Molecular representation learning is central to computer-aided drug discovery. Molecular graphs, SMILES strings, and 3D conformations provide complemen...
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.
ProbeMatchDTI is a new framework for drug‑target interaction prediction that uses probe‑driven pattern matching to preserve weak biochemical signals. It introduces IterProbe, which retains contextual states across refinement depths and selects them with learnable probes, and BindingProbe, which models drug‑protein complementarity at both local and whole‑pair levels. Experiments show that ProbeMatchDTI outperforms existing methods, improving AUC‑ROC by 2.0% on BindingDB and 0.5% on DrugBank, and its predictions can be integrated into downstream drug‑discovery workflows.