datamol-io/safe-gpt
SAFE Molecules Dataset (v2) A large-scale molecular dataset containing approximately 1.17 billion unique molecules, each represented with both canonical SMILES and SAFE (Sequential Attachment-based Fragment Embedding) strings. This dataset is intended to support large-scale pretraining and evaluation of chemical language models, including generative, conditional, and structure-aware modeling tasks. Note This is version 2 of the SAFE dataset. The original v1 release contained… See the full description on the dataset page: https://huggingface.co/datasets/datamol-io/safe-gpt.
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