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README.md
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@@ -22,11 +22,11 @@ This repository provides PyTorch source code associated with our publication, "A
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Paper: [Arxiv Link](https://github.com/IBM/materials/blob/main/smi-ted/paper/smi_ted_preprint.pdf)
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For
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## Introduction
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We present a large encoder-decoder chemical foundation model, SMILES-based Transformer Encoder-Decoder (SMI-TED), pre-trained on a curated dataset of 91 million SMILES samples sourced from PubChem, equivalent to 4 billion molecular tokens. SMI-TED supports various complex tasks, including quantum property prediction, with two main variants ($289M$ and $8 \times 289M$). Our experiments across multiple benchmark datasets demonstrate state-of-the-art performance for various tasks. For
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## Table of Contents
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### Pretrained Models and Training Logs
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We provide checkpoints of the SMI-TED model pre-trained on a dataset of ~91M molecules curated from PubChem. The pre-trained model shows competitive performance on classification and regression benchmarks from MoleculeNet.
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Add the SMI-TED `pre-trained weights.pt` to the `inference/` or `finetune/` directory according to your needs. The directory structure should look like the following:
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## Feature Extraction
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The example notebook [smi_ted_encoder_decoder_example.ipynb](https://github.com/IBM/materials/blob/main/smi-ted/notebooks/smi_ted_encoder_decoder_example.ipynb) contains code to load checkpoint files and use the pre-trained model for encoder and decoder tasks. It also includes examples of classification and regression tasks.
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To load smi-ted, you can simply use:
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Paper: [Arxiv Link](https://github.com/IBM/materials/blob/main/smi-ted/paper/smi_ted_preprint.pdf)
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For more information contact: [email protected] or [email protected].
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## Introduction
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We present a large encoder-decoder chemical foundation model, SMILES-based Transformer Encoder-Decoder (SMI-TED), pre-trained on a curated dataset of 91 million SMILES samples sourced from PubChem, equivalent to 4 billion molecular tokens. SMI-TED supports various complex tasks, including quantum property prediction, with two main variants ($289M$ and $8 \times 289M$). Our experiments across multiple benchmark datasets demonstrate state-of-the-art performance for various tasks. For more information contact: [email protected] or [email protected].
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## Table of Contents
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### Pretrained Models and Training Logs
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We provide checkpoints of the SMI-TED model pre-trained on a dataset of ~91M molecules curated from PubChem. The pre-trained model shows competitive performance on classification and regression benchmarks from MoleculeNet.
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Add the SMI-TED `pre-trained weights.pt` to the `inference/` or `finetune/` directory according to your needs. The directory structure should look like the following:
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## Feature Extraction
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The example notebook [smi_ted_encoder_decoder_example.ipynb](https://github.com/IBM/materials/blob/main/smi-ted/notebooks/smi_ted_encoder_decoder_example.ipynb) contains code to load checkpoint files and use the pre-trained model for encoder and decoder tasks. It also includes examples of classification and regression tasks.
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To load smi-ted, you can simply use:
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