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. 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:2608.24688v1 Announce Type: new Abstract: Precision oncology necessitates a longitudinal model of patient state that captures cancer evolution and treatment over time, integrating multimodal ob...
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.
scDEFT is a deep learning framework that treats a drug as a conditioning operator on single‑cell representations, enabling prediction of drug‑induced state changes and responder status. The model learns drug‑conditioned cell latents via feature‑wise linear modulation, aggregates them over transcriptional neighborhoods, and ranks latent dimensions to identify genes distinguishing responders from non‑responders. Applied to a harmonized inflammatory bowel disease atlas of 1.16 million cells, scDEFT achieves 45% of the baseline‑to‑reproducibility ceiling in state‑change prediction and stratifies responders before treatment with an AUROC of 0.70, outperforming standard predictors.
arXiv:2607. 04912v1 Announce Type: cross Abstract: In patients with breast cancer, pathological complete response (pCR) has been established as a clinically meaningful surrogate marker for long-term outcomes.
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:2607. 01627v1 Announce Type: cross Abstract: Accurate protein-protein interaction (PPI) prediction is central to functional genomics, disease mechanism discovery, and drug development.
PerturbRx is a treatment‑conditioned representation learning framework that learns latent transitions induced by drug interventions. It trains a drug‑ and dose‑conditioned transition predictor using control and treated single‑cell populations, then applies this predictor to pretreatment patient profiles to generate response features without needing post‑treatment data. On TCGA and patient‑derived xenograft benchmarks, PerturbRx outperforms other methods, demonstrating the value of perturbation‑pretrained latent transitions for patient‑level drug‑response prediction.
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:2606. 09898v1 Announce Type: new Abstract: Cancer treatment planning requires decisions across multiple clinical dimensions at once.
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:2407. 07357v3 Announce Type: replace Abstract: Predicting signed interactions in biological networks is crucial for understanding drug mechanisms and facilitating drug repurposing.