Workflows

This section gives example end-to-end workflows built from the MolCraftDiffusion modules. Unlike the tutorials, which explain individual capabilities one by one, these pages show how those capabilities are combined in practice.

Workflow Families

The examples in this section follow four common patterns:

1. Generate and filter from a pre-trained diffusion model.

2. Transfer learning and generate for a more target-relevant chemical space.

3. Conditioned generation with property or structure guidance.

4. End-to-end design loop from generation to ranking and validation.

How to Use This Section

Use these pages when you already understand the individual modules, but want a clearer picture of which sequence of steps fits your design goal.

Workflow Comparison

Workflow	Best for	Main idea	Typical next tutorial
Generate and filter	Broad exploration	Sample first, narrow later	Tutorial 5, Tutorial 9
Transfer learning and generate	Target-focused exploration	Adapt the model to a more relevant dataset before sampling	Tutorial 4, Tutorial 5
Conditioned generation	Directed search	Bias generation toward a structure or property target	Tutorial 6, Tutorial 7
End-to-end design loop	Candidate prioritization	Combine generation, filtering, optimization, prediction, and ranking	Tutorial 8, Tutorial 9

Pages

• Workflow Example: Generate and Filter
• Workflow Example: Transfer Learning and Generate
• Workflow Example: Conditioned Generation
• Workflow Example: End-to-End Design Loop
• Workflow Example: Visualize the Generated Space