arXiv Machine Learning By Ziye Zhou, Meijie Wang, Lun Yu

A polarity-aware multi-relational model for the signed interaction prediction in biological networks

Read the original on arXiv Machine Learning →

arXiv:2407. 07357v3 Announce Type: replace Abstract: Predicting signed interactions in biological networks is crucial for understanding drug mechanisms and facilitating drug repurposing.

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arXiv AI
Sep 25

SMILESGNN: Interpretable Clinical Toxicity Prediction via SMILES-Graph Cross-Attention Fusion

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 AI
Jul 7

Predicting Therapeutic Outcome via Aligning Patient-Specific Knowledge Graph and Gene-Level Perturbation Representations

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.

By Dongmin Bang, Sugyun An, Inyoung Sung, Ilho Yun, Sun Kim, Sangseon Lee