小模型也能精准预测蛋白功能,还揭示了生物规律。
Do Protein Transformers Have Biological Intelligence?
- 设计轻量Transformer架构SPT,高效预测蛋白功能。
- 最小模型仅540万参数,准确率达94.3%和99.6%。
- 提出可解释技术Sequence Score,发现生物学有意义模式。
深度神经网络,尤其是Transformer,在预测蛋白质功能方面广泛应用。本文旨在探索蛋白质Transformer是否具备生物智能。为此,我们构建了一个名为Protein-FN的蛋白质功能数据集,包含超过9000条带语义标签的蛋白质数据;设计了一种新的Transformer架构Sequence Protein Transformers(SPT),实现高效计算的蛋白质功能预测;并提出一种新型可解释AI技术Sequence Score,能有效解析蛋白质模型的决策过程,克服了理解Transformer中隐藏生物智能的难题。令人瞩目的是,即使是最小的SPT-Tiny模型(仅540万参数)在无预训练条件下从头训练,仍表现出色:在抗生素抗性(AR)数据集上达到94.3%准确率,在Protein-FN数据集上达99.6%。此外,Sequence Score技术揭示了模型发现的序列结构中若干与生物学共识高度一致的有意义模式。Protein-FN数据集已发布于Hugging Face Datasets:https://huggingface.co/datasets/Protein-FN/Protein-FN,代码开源:https://github.com/fudong03/BioIntelligence。
原文摘要 · Abstract (English)
Deep neural networks, particularly Transformers, have been widely adopted for predicting the functional properties of proteins. In this work, we focus on exploring whether Protein Transformers can capture biological intelligence among protein sequences. To achieve our goal, we first introduce a protein function dataset, namely Protein-FN, providing over 9000 protein data with meaningful labels. Second, we devise a new Transformer architecture, namely Sequence Protein Transformers (SPT), for computationally efficient protein function predictions. Third, we develop a novel Explainable Artificial Intelligence (XAI) technique called Sequence Score, which can efficiently interpret the decision-making processes of protein models, thereby overcoming the difficulty of deciphering biological intelligence bided in Protein Transformers. Remarkably, even our smallest SPT-Tiny model, which contains only 5.4M parameters, demonstrates impressive predictive accuracy, achieving 94.3% on the Antibiotic Resistance (AR) dataset and 99.6% on the Protein-FN dataset, all accomplished by training from scratch. Besides, our Sequence Score technique helps reveal that our SPT models can discover several meaningful patterns underlying the sequence structures of protein data, with these patterns aligning closely with the domain knowledge in the biology community. We have officially released our Protein-FN dataset on Hugging Face Datasets https://huggingface.co/datasets/Protein-FN/Protein-FN. Our code is available at https://github.com/fudong03/BioIntelligence.
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