Vectorize Molecules

The Vectorize Molecules module in ChemXploreML provides tools for converting molecular structures into numerical representations (embeddings) that can be used for machine learning and analysis.

Overview

The Vectorize Molecules interface offers:

1. Multiple Embedding Methods

   • Molecular fingerprints
   • Graph-based embeddings
   • Learned representations
   • Custom descriptors (coming soon...)

2. Configuration Options

   • Embedding type selection
   • Parameter tuning
   • Feature selection
   • Output format options

Process Flow

The vectorization process includes:

1. Input Processing

   • Molecular structure validation
   • Feature extraction
   • Data standardization
   • Batch processing

2. Embedding Generation

   • Fingerprint calculation
   • Graph representation
   • Feature vector creation
   • Quality checks

Next Steps

After generating molecular embeddings, you can:

1. Apply Dimensionality Reduction for visualization
2. Use the embeddings for ML Training
3. Perform Molecular Analysis

For more detailed information about specific embedding methods or configuration options, please refer to the respective documentation sections.