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--- |
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library_name: transformers |
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tags: |
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- smiles |
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- chemistry |
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- BERT |
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- molecules |
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license: mit |
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datasets: |
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- fabikru/half-of-chembl-2025-randomized-smiles-cleaned |
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--- |
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# MolEncoder |
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MolEncoder is a BERT-based chemical language model pretrained on SMILES strings using masked language modeling (MLM). It was designed to investigate optimal pretraining strategies for molecular representation learning, with a particular focus on masking ratio, dataset size, and model size. It is described in detail in the paper "MolEncoder: Towards Optimal Masked Language Modeling for Molecules". |
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## Model Description |
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- **Architecture:** Encoder-only transformer based on ModernBERT |
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- **Parameters:** ~15M |
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- **Tokenizer:** Character-level tokenizer covering full SMILES vocabulary |
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- **Pretraining Objective:** Masked language modeling with optimized masking ratios (30% found to work best for molecules) |
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- **Pretraining Data:** Pretrained on ~1M molecules (half of ChEMBL) |
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## Key Findings |
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- Higher masking ratios (20–60%) outperform the standard 15% used in prior molecular BERT models. |
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- Increasing model size or dataset size beyond moderate scales yields no consistent performance benefits and can degrade efficiency. |
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- This 15M parameter model pretrained on ~1M molecules outperforms much larger models pretrained on more SMILES strings. |
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## Intended Uses |
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- **Primary use:** Molecular property prediction through fine-tuning on downstream datasets |
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## How to Use |
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Please refer to the [MolEncoder GitHub repository](https://github.com/FabianKruger/MolEncoder) for detailed instructions and ready-to-use examples on fine-tuning the model on custom data and running predictions. |
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## Citation |
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If you use this model, please cite: |
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```bibtex |
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@Article{D5DD00369E, |
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author ="Krüger, Fabian P. and Österbacka, Nicklas and Kabeshov, Mikhail and Engkvist, Ola and Tetko, Igor", |
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title ="MolEncoder: towards optimal masked language modeling for molecules", |
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journal ="Digital Discovery", |
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year ="2025", |
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pages ="-", |
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publisher ="RSC", |
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doi ="10.1039/D5DD00369E", |
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url ="http://dx.doi.org/10.1039/D5DD00369E"} |
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``` |
