NexusNMR: 智能固体核磁共振谱图分析系统

Invited talk at the DP Technology Annual Conference 2025 in Beijing.

Topic: NexusNMR——智能固体核磁共振谱图分析系统

NexusNMR is an end-to-end automated analysis platform for solid-state NMR (ssNMR) spectroscopy, designed to address the critical challenges in materials and pharmaceutical research.

Key Points:

• Problem: ssNMR analysis faces high barriers to entry and strong subjectivity in manual analysis, affecting reproducibility
• Solution: Physics-informed AI Agent with integrated physical prior database, enabling fully automated workflow from spectrum processing to report generation
• Technical Highlights:
  • Differential topology and nonlinear optimization in high-dimensional non-convex space
  • Prediction range approach to handle computational uncertainties
  • Achieved R² = 0.9669 on complex Q₀-Q₄ silicon species distribution
• Impact: Reduces analysis time from hours to seconds while maintaining publication-quality accuracy