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@@ -5,12 +5,16 @@ Code and data for **G**enerative **P**re-trained **M**olecular **L**anguage tran
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![GP-MoLFormer](assets/GP-MoLFormer_overview.png)
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GP-MoLFormer is a large-scale autoregressive chemical language model intended for molecule generation tasks. GP-MoLFormer employs the same architecture as [MoLFormer-XL](https://github.com/IBM/molformer), including linear attention and rotary position embeddings, but uses decoder-only Transformer blocks trained with a causal language modeling objective. It is trained on up to 1.1B molecules in SMILES representation.
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GP-MoLFormer was evaluated on _de novo_ generation (at scale), scaffold-constrained decoration, and molecular property optimization tasks. Unconstrained property optimization was performed using a novel parameter-efficient fine-tuning method we call "pair-tuning". Pair-tuning is a soft prompt learning method which uses only ordered pairs of inputs to steer the model's generations in the direction implied by the data.
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## Models
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| Model | Training size | Link |
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| ------ | ------------- | ---- |
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| GP-MoLFormer | 1.1B | |
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| GP-MoLFormer-Uniq | 650M | [![Model on HF](https://huggingface.co/datasets/huggingface/badges/resolve/main/model-on-hf-md.svg)](https://huggingface.co/ibm-research/GP-MoLFormer-Uniq) |
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| Model | Parameters | Training size | Link |
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| ------ | ---------- | ------------- | ---- |
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| GP-MoLFormer | 46.8M | 1.1B | |
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| GP-MoLFormer-Uniq | 46.8M | 650M | [![Model on HF](https://huggingface.co/datasets/huggingface/badges/resolve/main/model-on-hf-md.svg)](https://huggingface.co/ibm-research/GP-MoLFormer-Uniq) |
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## Installation
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We recommend using mamba for virtual environment management (although this can be substituted with conda).

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