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MolCraftDiffusion

Getting Started

Installation

Tutorials

Tutorial 0: Data Preparation & Management
Tutorial 1: Training a Diffusion Model
Tutorial 2: Training a Regressor Model
Tutorial 3: Training a Time-Aware Guidance Model
Tutorial 4: Fine-Tuning a Diffusion Model
Tutorial 5: Molecule Generation Overview
Tutorial 6: Structure-Guided Generation
Tutorial 7: Property-Directed Generation
Tutorial 8: Prediction and Evaluation Modes
Tutorial 9: Analyze Module - 3D Molecular Structure Analysis
Tutorial 10: Generation Parameter Sweeps

Applications

Applications
Application: Local Chemical Space Exploration
Application: Library Design with Structure-Directed Generation
Application: Inverse Design

Workflows

Workflows
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

API Reference

API Reference
- MolecularDiffusion

MolecularDiffusion.core¶

Submodules¶

MolecularDiffusion.core.core
MolecularDiffusion.core.engine
MolecularDiffusion.core.engine_lightning
MolecularDiffusion.core.lightning_callbacks
MolecularDiffusion.core.logger
MolecularDiffusion.core.meter

MolecularDiffusion.core.core

MolecularDiffusion.cli.train

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MolecularDiffusion.core
- Submodules