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Multi-view biomedical foundation models for molecule-target and property prediction
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本文介绍了MMELON模型,一种结合图、图像和文本视图的多视角分子嵌入方法,应用于生物医学研究中的分子表示。该方法在多个任务上表现优异,并通过结构建模和关键结合基序识别验证了其预测。

arXiv:2410.19704v4 Announce Type: replace-cross Abstract: Quality molecular representations are key to foundation model development in bio-medical research. Previous efforts have typically focused on a single representation or molecular view, which may have strengths or weaknesses on a given task. We develop Multi-view Molecular Embedding with Late Fusion (MMELON), an approach that integrates graph, image and text views in a foundation model setting and may be readily extended to additional representations. Single-view foundation models are each pre-trained on a dataset of up to 200M molecules. The multi-view model performs robustly, matching the performance of the highest-ranked single-view. It is validated on over 120 tasks, including molecular solubility, ADME properties, and activity against G Protein-Coupled receptors (GPCRs). We identify 33 GPCRs that are related to Alzheimer's disease and employ the multi-view model to select strong binders from a compound screen. Predictions are validated through structure-based modeling and identification of key binding motifs.

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多视角分子嵌入 生物医学研究 分子表示
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