arXiv:2603.16330cs.CVcs.AI2026-03

用基因数据预测非小细胞肺癌药物反应,可解释性强。

An Interpretable Machine Learning Framework for Non-Small Cell Lung Cancer Drug Response Analysis

  • 结合多组学数据与XGBoost模型预测药物敏感性
  • 通过SHAP值量化特征对单个预测的影响
  • 用大模型验证基因通路生物学合理性,适合精准医疗研究者

肺癌是肺部恶性细胞不受控生长的疾病。传统治疗如手术、化疗和放疗因癌症异质性效果有限。在个性化医疗中,治疗方案依据患者的基因信息和生活方式定制。人工智能深度学习方法可分析大规模数据,识别早期癌症、肿瘤类型及治疗前景。本文基于Genomics of Drug Sensitivity in Cancer数据库的多组学数据,构建机器学习预测模型,目标变量为LN-IC50,反映药物敏感性。采用XGBoost回归器,以癌细胞系中的分子与细胞特征为输入,通过交叉验证与随机搜索优化超参数。使用SHAP(SHapley Additive exPlanations)进行解释,量化各特征对单个预测的贡献。进一步利用训练于生物医学领域的大型语言模型DeepSeek,验证关键特征的生物学合理性。结合最高SHAP值特征,由DeepSeek提供基因或通路的上下文解释,增强模型可解释性与可信度。

原文摘要 · Abstract (English)

Lung cancer is a condition where there is abnormal growth of malignant cells that spread in an uncontrollable fashion in the lungs. Some common treatment strategies are surgery, chemotherapy, and radiation which aren't the best options due to the heterogeneous nature of cancer. In personalized medicine, treatments are tailored according to the individual's genetic information along with lifestyle aspects. In addition, AI-based deep learning methods can analyze large sets of data to find early signs of cancer, types of tumor, and prospects of treatment. The paper focuses on the development of personalized treatment plans using specific patient data focusing primarily on the genetic profile. Multi-Omics data from Genomics of Drug Sensitivity in Cancer have been used to build a predictive model along with machine learning techniques. The value of the target variable, LN-IC50, determines how sensitive or resistive a drug is. An XGBoost regressor is utilized to predict the drug response focusing on molecular and cellular features extracted from cancer datasets. Cross-validation and Randomized Search are performed for hyperparameter tuning to further optimize the model's predictive performance. For explanation purposes, SHAP (SHapley Additive exPlanations) was used. SHAP values measure each feature's impact on an individual prediction. Furthermore, interpreting feature relationships was performed using DeepSeek, a large language model trained to verify the biological validity of the features. Contextual explanations regarding the most important genes or pathways were provided by DeepSeek alongside the top SHAP value constituents, supporting the predictability of the model.

肺癌药物反应可解释AI多组学

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