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license: apache-2.0
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---
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This repository provides PyTorch source code associated with our publication, "A Mamba-Based Foundation Model for Chemistry".
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**Paper:** [Arxiv Link]()
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**HuggingFace:** [HuggingFace Link](https://huggingface.co/ibm/materials.
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For more information contact: [email protected] or [email protected].
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 - MoLMamba
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This repository provides PyTorch source code associated with our publication, "A Mamba-Based Foundation Model for Chemistry".
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**Paper:** [Arxiv Link](https://openreview.net/pdf?id=HTgCs0KSTl)
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**HuggingFace:** [HuggingFace Link](https://huggingface.co/ibm/materials.smi_ssed)
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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 Mamba-based encoder-decoder chemical foundation model, SMILES-based State-Space Encoder-Decoder (SMI-SSED), pre-trained on a curated dataset of 91 million SMILES samples sourced from PubChem, equivalent to 4 billion molecular tokens. SMI-SSED supports various complex tasks, including quantum property prediction, with two main variants ($336$ and $8 \times 336M$). Our experiments across multiple benchmark datasets demonstrate state-of-the-art performance for various tasks.
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We provide the model weights in two formats:
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- PyTorch (`.pt`): [smi_ssed_130.pt](smi_ssed_130.pt)
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- safetensors (`.bin`): [smi_ssed_130.bin](smi_ssed_130.bin)
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For more information contact: [email protected] or [email protected].
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## Table of Contents
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