DeepMoLM: Leveraging Visual and Geometric Structural Information for Molecule-Text Modeling

AI models for drug discovery and chemical literature mining must interpret molecular images and generate outputs consistent with 3D geometry and stereochemistry. Most molecular language models rely on strings or graphs, while vision-language models often miss stereochemical details and struggle to map continuous 3D structures into discrete tokens. We propose DeepMoLM: Deep Molecular Language M odeling, a dual-view framework that grounds high-resolution molecular images in geometric invariants derived from molecular conformations. DeepMoLM preserves high-frequency evidence from 1024 $\times$ 1024 inputs, encodes conformer neighborhoods as discrete Extended 3-Dimensional Fingerprints, and fuses visual and geometric streams with cross-attention, enabling physically grounded generation without atom coordinates. DeepMoLM improves PubChem captioning with a 12.3% relative METEOR gain over the strongest generalist baseline while staying competitive with specialist methods. It produces valid numeric outputs for all property queries and attains MAE 13.64 g/mol on Molecular Weight and 37.89 on Complexity in the specialist setting. On ChEBI-20 description generation from images, it exceeds generalist baselines and matches state-of- the-art vision-language models. Code is available at https://github.com/1anj/DeepMoLM.

Structure-Aware Contrastive Learning with Fine-Grained Binding Representations for Drug Discovery

Accurate identification of drug-target interactions (DTI) remains a central challenge in computational pharmacology, where sequence-based methods offer scalability. This work introduces a sequence-based drug-target interaction framework that integrates structural priors into protein representations while maintaining high-throughput screening capability. Evaluated across multiple benchmarks, the model achieves state-of-the-art performance on Human and BioSNAP datasets and remains competitive on BindingDB. In virtual screening tasks, it surpasses prior methods on LIT-PCBA, yielding substantial gains in AUROC and BEDROC. Ablation studies confirm the critical role of learned aggregation, bilinear attention, and contrastive alignment in enhancing predictive robustness. Embedding visualizations reveal improved spatial correspondence with known binding pockets and highlight interpretable attention patterns over ligand-residue contacts. These results validate the framework's utility for scalable and structure-aware DTI prediction.

LoCEC: Local Community-based Edge Classification in Large Online Social Networks

Relationships in online social networks often imply social connections in the real world. An accurate understanding of relationship types benefits many applications, e.g. social advertising and recommendation. Some recent attempts have been proposed to classify user relationships into predefined types with the help of pre-labeled relationships or abundant interaction features on relationships. Unfortunately, both relationship feature data and label data are very sparse in real social platforms like WeChat, rendering existing methods inapplicable. In this paper, we present an in-depth analysis of WeChat relationships to identify the major challenges for the relationship classification task. To tackle the challenges, we propose a Local Community-based Edge Classification (LoCEC) framework that classifies user relationships in a social network into real-world social connection types. LoCEC enforces a three-phase processing, namely local community detection, community classification and relationship classification, to address the sparsity issue of relationship features and relationship labels. Moreover, LoCEC is designed to handle large-scale networks by allowing parallel and distributed processing. We conduct extensive experiments on the real-world WeChat network with hundreds of billions of edges to validate the effectiveness and efficiency of LoCEC.