构建融合序列与结构等多模态信息的蛋白质基础模型,提升功能预测能力。
OneProt: Towards Multi-Modal Protein Foundation Models
- 用图神经网络与Transformer融合多模态蛋白数据,轻量微调对齐特征空间。
- 在酶功能预测和结合位点分析中表现优异,尤其依赖结合位点编码器。
- 适合药物发现与蛋白质工程研究者,推动生物分子智能设计发展。
人工智能的进步使多模态系统能建模和转换多样信息空间。我们提出OneProt,一种面向蛋白质的多模态AI,整合了结构、序列、文本和结合位点数据。基于ImageBind框架,OneProt采用轻量级微调策略,聚焦于序列与其他模态间的成对对齐,而非全量匹配。该方法结合图神经网络与Transformer架构,在检索任务中表现强劲,并在酶功能预测、结合位点分析等多种下游任务中验证了多模态系统的有效性。此外,OneProt实现了专用编码器到序列编码器的表征迁移,增强了对进化相关与无关序列的区分能力,且进化相关蛋白在潜在空间中趋向相似方向对齐。通过广泛的模态消融实验,发现结合位点编码器对预测性能贡献最大,而该模块此前未被类似模型采用。本工作拓展了多模态蛋白质模型的边界,为药物发现、生物催化反应规划和蛋白质工程提供新范式。
原文摘要 · Abstract (English)
Recent advances in Artificial Intelligence have enabled multi-modal systems to model and translate diverse information spaces. Extending beyond text and vision, we introduce OneProt, a multi-modal AI for proteins that integrates structural, sequence, text, and binding site data. Using the ImageBind framework, OneProt aligns the latent spaces of protein modality encoders in a lightweight fine-tuning scheme that focuses on pairwise alignment with sequence data rather than requiring full matches. This novel approach comprises a mix of Graph Neural Networks and transformer architectures. It demonstrates strong performance in retrieval tasks and showcases the efficacy of multi-modal systems in Protein Machine Learning through a broad spectrum of downstream baselines, including enzyme function prediction and binding site analysis. Furthermore, OneProt enables the transfer of representational information from specialized encoders to the sequence encoder, enhancing capabilities for distinguishing evolutionarily related and unrelated sequences and exhibiting representational properties where evolutionarily related proteins align in similar directions within the latent space. In addition, we extensively investigate modality ablations to identify the encoders that contribute most to predictive performance, highlighting the significance of the binding site encoder, which has not been used in similar models previously. This work expands the horizons of multi-modal protein models, paving the way for transformative applications in drug discovery, biocatalytic reaction planning, and protein engineering.
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