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README.md
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**SmallMoleculeMultiView**, multi-view molecular foundation model.
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- **Developers:** IBM Research
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- **GitHub Repository:** [https://github.com/BiomedSciAI/biomed
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- **Paper:** [Multi-view biomedical foundation models for molecule-target and property prediction](https://arxiv.org/abs/TBD)
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- **Release Date**: Oct 29th, 2024
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- **License:** [apache-2.0](https://www.apache.org/licenses/LICENSE-2.0).
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This model contains the implementation of the Multi-view Molecular Embedding with Late Fusion (MMELON) architecture. MMELON combines molecular representations from three views — image, 2-dimensional chemically-bonded graph, and text (SMILES) —to learn a joint embedding that can be finetuned for downstream tasks in chemical and biological property prediction.
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It was introduced in the paper [Multi-view biomedical foundation models for molecule-target and property prediction](https://arxiv.org/) by authors and first released in [this repository](https://github.com/BiomedSciAI/biomed
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![SmallMoleculeMultiView Overview](https://github.com/BiomedSciAI/biomed
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* Image Representation: Captures the 2D visual depiction of molecular structures, highlighting features like symmetry, bond angles, and functional groups. Molecular images are generated using RDKit and undergo data augmentation during training to enhance robustness.
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* Graph Representation: Encodes molecules as undirected graphs where nodes represent atoms and edges represent bonds. Atom-specific properties (e.g., atomic number, chirality) and bond-specific properties (e.g., bond type, stereochemistry) are embedded using categorical embedding techniques.
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## Usage
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Using `SmallMoleculeMultiView` requires [https://github.com/BiomedSciAI/biomed
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## Installation
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Follow these steps to set up the `biomed.multi-view` codebase on your system.
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cd $ROOT_DIR/code
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# Clone the repository using HTTPS
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git clone https://github.com/BiomedSciAI/biomed
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# Navigate into the cloned repository
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cd biomed.multi-view
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```
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Note: If you prefer using SSH, ensure that your SSH keys are set up with GitHub and use the following command:
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```bash
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git clone git@github.com:BiomedSciAI/biomed
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```
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#### Step 5: Install package dependencies
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Prediction: {'prediction': [0.85], 'label': None}
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```
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For more advanced usage, see our detailed examples at: https://github.com/BiomedSciAI/biomed
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## Citation
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**SmallMoleculeMultiView**, multi-view molecular foundation model.
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- **Developers:** IBM Research
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- **GitHub Repository:** [https://github.com/BiomedSciAI/biomed-multi-view](https://github.com/BiomedSciAI/biomed-multi-view)
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- **Paper:** [Multi-view biomedical foundation models for molecule-target and property prediction](https://arxiv.org/abs/TBD)
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- **Release Date**: Oct 29th, 2024
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- **License:** [apache-2.0](https://www.apache.org/licenses/LICENSE-2.0).
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This model contains the implementation of the Multi-view Molecular Embedding with Late Fusion (MMELON) architecture. MMELON combines molecular representations from three views — image, 2-dimensional chemically-bonded graph, and text (SMILES) —to learn a joint embedding that can be finetuned for downstream tasks in chemical and biological property prediction.
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It was introduced in the paper [Multi-view biomedical foundation models for molecule-target and property prediction](https://arxiv.org/) by authors and first released in [this repository](https://github.com/BiomedSciAI/biomed-multi-view).
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![SmallMoleculeMultiView Overview](https://github.com/BiomedSciAI/biomed-multi-view/docs/overview.png)
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* Image Representation: Captures the 2D visual depiction of molecular structures, highlighting features like symmetry, bond angles, and functional groups. Molecular images are generated using RDKit and undergo data augmentation during training to enhance robustness.
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* Graph Representation: Encodes molecules as undirected graphs where nodes represent atoms and edges represent bonds. Atom-specific properties (e.g., atomic number, chirality) and bond-specific properties (e.g., bond type, stereochemistry) are embedded using categorical embedding techniques.
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## Usage
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Using `SmallMoleculeMultiView` requires [https://github.com/BiomedSciAI/biomed-multi-view](https://github.com/BiomedSciAI/biomed-multi-view)
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## Installation
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Follow these steps to set up the `biomed.multi-view` codebase on your system.
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cd $ROOT_DIR/code
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# Clone the repository using HTTPS
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git clone https://github.com/BiomedSciAI/biomed-multi-view.git
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# Navigate into the cloned repository
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cd biomed.multi-view
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```
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Note: If you prefer using SSH, ensure that your SSH keys are set up with GitHub and use the following command:
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```bash
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git clone git@github.com:BiomedSciAI/biomed-multi-view.git
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```
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#### Step 5: Install package dependencies
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Prediction: {'prediction': [0.85], 'label': None}
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```
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For more advanced usage, see our detailed examples at: https://github.com/BiomedSciAI/biomed-multi-view
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## Citation
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