YinkaiW/pubchem-faiss-library
PubChem-Scale Molecule Retrieval Library (FAISS) This dataset provides a prebuilt, global FAISS retrieval library for molecule search at PubChem scale. It includes molecular metadata (SMILES, formula, exact mass), precomputed embeddings, and FAISS indices. Contents index_smi.faiss: FAISS HNSW index built on SMI-TED embeddings (vectors_smi.npy). index_chem.faiss: FAISS HNSW index built on ChemBERTa embeddings (vectors_chem.npy). vectors_smi.npy: SMI-TED embeddings… See the full description on the dataset page: https://huggingface.co/datasets/YinkaiW/pubchem-faiss-library.
| Author / organization | YinkaiW |
|---|---|
| License (as declared) | unknown |
| Downloads | 153 (as reported by Hugging Face) |
| Likes | 0 |
| Created | 6 April 2026 |
| Last updated at source | 6 April 2026 |
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Recent changes
- 16 Oct 2026 Description: PubChem-Scale Molecule Retrieval Library (FAISS) This dataset provides a prebuilt, global FAISS retrieval library for molecule search at PubChem scale. It includes molecular metadata (SMILES, formula, exact mass), precomputed embeddings, an → PubChem-Scale Molecule Retrieval Library (FAISS) This dataset provides a prebuilt, global FAISS retrieval library for molecule search at PubChem scale. It includes molecular metadata (SMILES, formula, exact mass), precomputed embeddings, an
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