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updated readme
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README.md
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pinned: false
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python_version: 3.11.7
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---
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Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
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# π₯ FLARE
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Fine-grained Learning for Aligment of spectra-molecule REpresentation
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###
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## π Set up
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### Clone repository
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```
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conda activate flare
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pip install -r requirements.txt
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```
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## Usage
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Modify params.yaml as necessary
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```
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# test
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python test.py
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```
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## π Acknowledgments
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- **Loss Objective**: [FILIP](https://arxiv.org/abs/2111.07783)
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- **Training Data**: [MassSpecGym](https://github.com/pluskal-lab/MassSpecGym)
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- **Subformula Assigner Code**: [MIST](https://github.com/samgoldman97/mist/tree/main_v2)
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pinned: false
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python_version: 3.11.7
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---
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# π₯ FLARE
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Fine-grained Learning for Aligment of spectra-molecule REpresentation
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### Authors
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**Yan Zhou Chen, Soha Hassoun**
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Department of Computer Science, Tufts University
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---
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FLARE is a framework for **ranking molecular candidates given a mass spectrum**. Beyond candidate ranking, FLARE provides **visualization of peak-to-node attribution**, enabling deeper insights into how spectral peaks correspond to molecular graph nodes.
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---
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## π Visualize Peak-to-Node Correspondence
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Explore our interactive [app](https://huggingface.co/spaces/HassounLab/FLARE) to visualize peak-to-node attributes in real time.
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---
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## π Set up
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### Clone repository
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```
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conda activate flare
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pip install -r requirements.txt
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```
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---
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## π Usage
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Modify params.yaml as necessary
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```
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# test
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python test.py
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```
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---
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## π Acknowledgments
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- **Loss Objective**: [FILIP](https://arxiv.org/abs/2111.07783)
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- **Training Data**: [MassSpecGym](https://github.com/pluskal-lab/MassSpecGym)
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- **Subformula Assigner Code**: [MIST](https://github.com/samgoldman97/mist/tree/main_v2)
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---
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## π§ Contact
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For questions, reach out to soha.hassoun@tufts.edu
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