Graphormer在纳米材料设计中的应用碳纳米管手性与导电性关联预测1. 项目概述Graphormer是一种基于纯Transformer架构的图神经网络专门为分子图原子-键结构的全局结构建模与属性预测而设计。该模型在OGB、PCQM4M等分子基准测试中表现优异大幅超越传统GNN方法。模型: microsoft/Graphormer (Distributional-Graphormer)版本: property-guided checkpoint模型大小: 3.7GB部署日期: 2026-03-272. 模型核心能力2.1 模型基本信息项目值模型名称Graphormer模型类型分子属性预测主要用途药物发现、材料科学、分子建模输入格式SMILES分子结构任务类型catalyst-adsorption, property-guided2.2 功能特点分子属性预测准确预测分子的化学性质药物发现帮助筛选潜在药物分子材料科学预测纳米材料特性图神经网络基于分子图结构进行高效预测3. 部署与使用指南3.1 服务管理# 查看服务状态 supervisorctl status graphormer # 启动服务 supervisorctl start graphormer # 停止服务 supervisorctl stop graphormer # 重启服务 supervisorctl restart graphormer # 查看日志 tail -f /root/logs/graphormer.log3.2 文件路径内容路径代码/root/graphormer/app.py日志/root/logs/graphormer.log模型/root/ai-models/microsoft/Graphormer/Supervisor配置/etc/supervisor/conf.d/graphormer.conf3.3 访问方式服务运行在端口7860访问地址http://服务器地址:78604. 碳纳米管手性预测实践4.1 预测步骤输入分子SMILES在界面中输入碳纳米管的SMILES结构选择预测任务选择property-guided进行属性预测点击预测获取碳纳米管的手性与导电性预测结果4.2 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