arXiv:2608. 16005v1 Announce Type: new Abstract: This paper studies the problem of molecule-text alignment, which aims to project molecules and their textual descriptions into a joint latent space for downstream tasks including molecule search and molecular property prediction.
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.
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.
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.
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.
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.
arXiv:2606. 11382v1 Announce Type: new Abstract: Deep learning models facilitate the discovery of molecules with tailored properties among billions of candidate compounds.
arXiv:2606. 18390v1 Announce Type: new Abstract: Motivation: Noisy labels are a common challenge in molecular property prediction because molecular annotations are often obtained from assays, curated databases, or weak annotation pipelines rather than directly observed clean biological states.
arXiv:2606. 11508v1 Announce Type: new Abstract: Accurate prediction of absorption, distribution, metabolism, and excretion (ADME) properties is critical to drug discovery, but remains challenging because ADME endpoints are noisy, interdependent, and often data-limited.
MedFG-VQA is a lightweight medical visual question answering framework that uses a memory bank to enhance low‑frequency DCT features and graph‑enhanced cross‑attention for visual‑textual alignment. It introduces Frequency‑Memory Fusion to retrieve and fuse low‑frequency information from a learnable memory bank, and Graph‑Aware Cross‑Attention to refine cross‑modal features via graph convolution. The authors also create SynMed‑VQA, a synthetic dataset of over 2 million QA pairs across nine imaging modalities, and show that MedFG‑VQA matches or outperforms larger models on several biomedical VQA benchmarks while keeping computational costs low.
arXiv:2606. 10461v1 Announce Type: cross Abstract: Text-attributed Graphs (TAGs) incorporate textual node attributes with graph structures to describe rich relational semantics.
The paper introduces a multimodal framework that learns subcellularly resolved cell embeddings by integrating RNA expression profiles, protein sequence representations, and protein structural information using a cross‑attention architecture. This approach models interactions within distinct subcellular compartments, producing fine‑grained embeddings that capture both molecular expression patterns and functional protein properties. It is presented as the first method to jointly incorporate transcriptomic data, sequence, and structural knowledge for subcellularly resolved cell representation.