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.
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.
By Quang Minh Nguyen, Thuy Quynh Nguyen, Duc Minh Le, Ho Nhat Minh Nguyen, Thanh Long Dai Doan, Trong Nghia Nguyen
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...
By Eugene Vorontsov, Yi Kan Wang, Alican Bozkurt, Adam Casson, Ludmila Tydlitatova, Michal Zelechowski, Ezra E. W. Cohen, Jyoti D. Patel, Max Banaszak, Caitlin McWilliams, Shane Colley, Kate Sasser, Ryan Fukushima, Eric Lefkofsky, Razik Yousfi, Siqi Liu
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.
By Johannes Kiechle, Richard Osuala, Daniel M. Lang, Stefan M. Fischer, Ivana Jan\'i\v{c}kov\'a, Karim Lekadir, Julia A. Schnabel, Jan C. Peeken
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.
By Murthy Devarakonda
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.
By Di Wu, Hongyi Sun, Haichao Xu, Jia Chen, Zhong Chen, Jie Yang