9. DPA-ADAPT

DPA-ADAPT adapts pretrained DPA models to downstream atomistic property prediction tasks through Python APIs and the standalone dpa-adapt CLI. It supports frozen-descriptor scikit-learn heads, frozen property-head training, full fine-tuning, and multi-task fine-tuning with an auxiliary force-field task.

• 9.1. DPA-ADAPT: Atomistic DPA Adaptation for Property Tasks
  • 9.1.1. Installation
  • 9.1.2. Quickstart
  • 9.1.3. Fine-tuning strategies
  • 9.1.4. Data preparation
  • 9.1.5. Inference and uncertainty
  • 9.1.6. Cross-validation
  • 9.1.7. Python API
  • 9.1.8. CLI
• 9.2. Input Formats
  • 9.2.1. SMILES Tables (CSV)
  • 9.2.2. Structure Files via dpdata
• 9.3. DPA-ADAPT command line interface
  • 9.3.1. Named Arguments
  • 9.3.2. subcommands
  • 9.3.3. Sub-commands