MMELON Small Molecule Multi-View Model
| Property | Value |
|---|---|
| Parameter Count | 84.6M |
| License | Apache 2.0 |
| Paper | Multi-view biomedical foundation models |
| Developer | IBM Research |
What is biomed.sm.mv-te-84m-MoleculeNet-ligand_scaffold-BACE-101?
This is an advanced multimodal biomedical foundation model designed for small molecule analysis. It utilizes the MMELON (Multi-view Molecular Embedding with Late Fusion) approach to combine multiple molecular representations: 2D images, molecular graphs, and SMILES text sequences. The model is specifically optimized for drug discovery applications and molecular property prediction.
Implementation Details
The model implements a sophisticated multi-view architecture that processes molecules through three parallel pathways:
- Image Representation: Uses RDKit to generate and process 2D molecular structures
- Graph Representation: Encodes molecules as undirected graphs with atom nodes and bond edges
- Text Representation: Processes SMILES strings using a custom transformer-based tokenizer
Core Capabilities
- Molecular property prediction for binding affinity, solubility, and toxicity
- Chemical library similarity searching
- Integration with protein embeddings for drug-target interaction studies
- Support for molecules under 1000 Da molecular weight
Frequently Asked Questions
Q: What makes this model unique?
The model's uniqueness lies in its multi-view approach, combining three different molecular representations using attention-based aggregation, leading to more robust predictions across various property prediction tasks.
Q: What are the recommended use cases?
The model is ideal for drug discovery applications, including lead compound identification, molecular property prediction, and virtual screening of drug-like molecules. It's specifically designed for small molecules under 1000 Da.
