arXiv:2606. 30291v1 Announce Type: new Abstract: Text-Attributed Graphs (TAGs) combine textual semantics with graph structure and are central to many graph learning tasks.
By Zhifei Hu, Alexandra I. Cristea
Text-Attributed Graphs (TAGs) combine textual semantics with graph structure and are central to many graph learning tasks. However, existing fusion methods often treat text and structure as separate inputs in a shallow, one-way pipeline, which limits deep interaction between modalities and weakens performance under sparse connectivity or cross-graph generalisation.
MolEmb is a lightweight framework that adapts multimodal large language models (MLLMs) to serve as general molecular embedding models. By aligning molecular profiles with textual descriptions in a shared embedding space using a bidirectional contrastive objective, MolEmb produces embeddings conditioned on both a molecular profile and a natural‑language semantic context. The model performs competitively on molecular property prediction and enables cross‑modal molecule‑text retrieval, while the newly introduced MolCAR benchmark demonstrates that context‑aware molecular embedding is largely a data property of the supervision.
By Xinjian Zhao, Xiangru Jian, Yaoyao Xu, Xiaozhuang Song, Wei Pang, Lei Bai, Tianshu Yu
The paper introduces a unified framework for aligning biomedical text with knowledge graphs using a lightweight projection learned via contrastive learning, keeping the text encoder and KG embedding model frozen. It evaluates six design choices—text encoder, KG embedding, projection head, triple composition, training direction, and hard‑negative sampling—on a newly created CTD‑Align corpus of 22K chemical‑gene interaction pairs linked to PubMed passages. The study finds that triple composition and training direction have the largest impact, while simpler linear projections over concatenated subject, predicate, and object embeddings yield the best performance.
By Artem Bisliouk, Elizaveta Nosova, Heiko Paulheim, Andreea Iana, Rita T. Sousa
arXiv:2608. 03855v1 Announce Type: new Abstract: Transformer models have revolutionized natural language processing (NLP), and text-based molecular representations like SMILES have successfully extended these architectures to chemistry.
By David Ming Segura, Jeremy Goumaz, Joshua W. Sin, Bojana Rankovi\'c, Philippe Schwaller
The paper introduces MSAlign, a lightweight model that aligns frozen foundation models for mass spectra (DreaMS) and molecules (MolDeBERTa) to improve metabolite identification from MS/MS spectra. It presents a unified framework for representation alignment and contrastive learning, demonstrates that a score fusion strategy further boosts performance at minimal cost, and addresses evaluation challenges by quantifying distribution shift in data splitting strategies. All resources, including datasets, splits, and code, are publicly released to promote reproducible research.
By Paul Krzakala, Gabriel Melo, Camille Lan\c{c}on, Charlotte Laclau, R\'emi Flamary, Etienne Th\'evenot, Florence d'Alch\'e-Buc