Datasetpublic

IDEA-AI4S/PubChemSFT

all_clean.json remove overlapped parts with ChEBI-20 test remove no description SMILES Format:{ SMILES <str>: [ ["Please describe the molecule", DESCRIPTION], ..., ] } Stats max tokens length: 6113 min tokens length: 20 mean tokens length: 191 median tokens length: 149 Total 326,689 single turn dialogue. Total 293,302 SMILES examples. Size: Train: 264,391 Valid: 33,072 Test: 32,987 conversation template 'conversation':{ [ "from": "human", "value": <QUERY>, #… See the full description on the dataset page: https://huggingface.co/datasets/IDEA-AI4S/PubChemSFT.

sourceHugging Facemitupdated 2y agoView on Hugging Face

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Dataset Card

—all_clean.json
—remove overlapped parts with ChEBI-20 test
—remove no description SMILES
—Format:

python

    {
      SMILES <str>:
      [
        ["Please describe the molecule", DESCRIPTION],
        ...,
      ]
    }

—Stats
—max tokens length: 6113
—min tokens length: 20
—mean tokens length: 191
—median tokens length: 149
—Total 326,689 single turn dialogue. Total 293,302 SMILES examples.

—Size: \ Train: 264,391 \ Valid: 33,072 \ Test: 32,987

—conversation template

python

  'conversation':{
    [
      "from":  "human",
      "value": <QUERY>, # randomly sample from query templates,
    ],
    [
      "from":  "gpt",
      "value": <TEXT>, # description about the given molecule
    ],
  }

—Each entry in the pickle contains:

  "graph":
    [
      "edge_index":, # array like (int64) 
      "edge_feat":,  # array like (int64) 
      "node_feat":,  # array like (int64)
      "num_nodes":,  # int
    ],
    "conversation:: # see above

—14 query templates

python

    # bear me, we still use <image> token instead of somewhat <molecule> token
    {
     '<image>\nCould you give me a brief overview of this molecule?',
     '<image>\nCould you provide a description of this molecule?',
     '<image>\nDescribe this molecule.',
     '<image>\nPlease give me some details about this molecule.',
     '<image>\nProvide a brief overview of this molecule.',
     '<image>\nProvide a description of this molecule.',
     '<image>\nWhat can you tell me about this molecule?',
     'Could you give me a brief overview of this molecule?\n<image>',
     'Could you provide a description of this molecule?\n<image>',
     'Describe this molecule.\n<image>',
     'Please give me some details about this molecule.\n<image>',
     'Provide a brief overview of this molecule.\n<image>',
     'Provide a description of this molecule.\n<image>',
     'What can you tell me about this molecule?\n<image>'
    }