MolSight is proposed, a graph-aware vision-language model framework designed to enhance the understanding of molecular images by VLMs and significantly outperforms existing VLMs, molecular LLMs, and task-specific models across multiple chemical visual understanding tasks, achieving a new level of molecular image reasoning in complex chemical scenarios.
Abstract
Using molecular large language models (LLMs) as a unified framework for understanding molecular structures and functions is emerging as a new trend in tasks such as molecular design and drug discovery. However, these models struggle to fully capture the visual representation of molecular structures, limiting their potential. While existing molecular vision-language models (VLMs) show promise, they still face challenges in structural alignment and lack the necessary topological modeling for accurate molecular understanding. To address this, we propose MolSight, a graph-aware vision-language model framework designed to enhance the understanding of molecular images by VLMs. MolSight integrates a Molecular Topology Module to inject chemical-bond adjacency information into vision tokens, and a Molecular Grounding Module to align visual features with chemical symbolic semantics. Our experiments demonstrate that MolSight significantly outperforms existing VLMs, molecular LLMs, and task-specific models across multiple chemical visual understanding tasks, achieving a new level of molecular image reasoning in complex chemical scenarios.
This work introduces \textbf{MolEmb}, a lightweight framework that adapts MLLMs by aligning molecular profiles with textual descriptions in a shared embedding space using a bidirectional contrastive objective, and finds that context-aware molecular embedding is primarily a data property of the supervision.
Xinjian Zhao, Xiangru Jian, Yaoyao Xu et al.· 0 citations
MolGlass is proposed, a data-centric paradigm for visual molecular understanding in vision-language models (VLMs) that injects chemical priors directly into the visual input through chemical-aware visual augmentations, without modifying model architectures or training molecule-specific encoders.
Runqing Xu, Xiaotang Wang, Chunfeng Gao et al.· Proceedings of the 32nd ACM...· 0 citations
HME is presented, a framework that combines multiple views of molecules to improve molecular understanding and design and enables bidirectional navigation of the chemical-linguistic space, achieving consistent improvements across molecular comprehension and design tasks over strong baselines.
Liuzhenghao Lv, Hao Li, Yu Wang et al.· Nature Communications· 0 citations
Learning effective molecular representations is crucial for accurate property prediction in AI-aided drug discovery. However, most existing molecular pre-training methods are still primarily based on 2D topological graphs, limiting their ability to exploit 3D geometric information. Moreover, methods that do incorporate 3D geometry often do not distinguish between the roles of atom-centered and bond-centered representations. To address these limitations, we propose GDGraph, a geometryenhanced dual-view framework for molecular representation learning. GDGraph models molecular geometry from two complementary structural perspectives: an atom view for capturing global spatial dependencies and a bond view for modeling local geometric patterns. To support this dual-view design, we introduce a multi-scale geometric feature encoding scheme and a view-specific geometry-aware learning strategy, enabling each view to focus on the geometric dependencies it is best suited to capture. Extensive experiments demonstrate that GDGraph achieves strong and stable performance on molecular property prediction benchmarks, and effectively predicts geometrysensitive quantum chemical properties on the QM9 dataset.
Yu Liu, Jonathan D. Hirst, Jianfeng Ren et al.· Annual International Compute...· 0 citations
This work proposes Visual Latent Structural Reasoning (VLSR), an end-to-end framework that jointly learns localization and reasoning from molecular images, and central to the approach is a localize-then-reason strategy.
Structure-based generative models (SBGMs) hold great promises for accelerating drug discovery by enabling target-aware molecular design. However, existing approaches face fundamental challenges: three-dimensional graph-based models can explicitly incorporate protein structural information but often generate chemically implausible molecules due to limited training data, while chemical language models (CLMs) produce chemically plausible molecules but struggle to effectively leverage three-dimensional structural information for structure-conditioned generation and hard to incorporate lead optimization functionality due to the nature of SMILES string. Here, we present StructureSAFE, a structure-aware chemical language model that resolves this trade-off by integrating protein structural and evolutionary encoders with the SAFE molecular representation via pretraining and finetuning training scheme, enabling both de novo hit identification and a comprehensive suite of lead optimization subtasks within a unified framework. Comprehensive benchmarking on the MolGenBench dataset demonstrates that StructureSAFE achieves state-of-the-art (SOTA) performance across multiple metrics, with particularly pronounced improvements in chemical plausibility relative to graph-based models lacking pretraining. Evaluation on a rigorously constructed held-out test set further confirms its ability to generate drug-like, synthetically accessible molecules with competitive predicted binding affinities for previously unseen targets on both hit identification and lead optimization setting. In silico case studies across four therapeutically relevant targets validate its capacity to generate chemically plausible molecules that recapitulate key binding interactions of known high-affinity ligands while proposing novel interactions for potential better affinity and exploring previously unknown regions of chemical space. Taking together, StructureSAFE represents a versatile and practical tool to provide high-quality candidate molecules for augmenting medicinal chemistry workflows in both hit identification and lead optimization campaigns.
Bo Yang, Ke Xu, Chijian Xiang et al.· bioRxiv· 0 citations
