OpenMol/PubChemSFT

Dataset Overview

Dataset Files

• Filename: all_clean.json

  • Overlaps with the ChEBI‑20 test set have been removed.

  • SMILES strings without descriptions have been removed.

  • Data format:

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

  • Statistics:

    • Maximum token length: 6113
    • Minimum token length: 20
    • Average token length: 191
    • Median token length: 149
    • Total single‑turn dialogues: 326,689
    • Total SMILES examples: 293,302

Dataset Size

• Training set: 264,391
• Validation set: 33,072
• Test set: 32,987

Dialogue Templates

conversation:{
  [
    "from":  "human",
    "value": <QUERY>, # Randomly sampled from query templates
  ],
  [
    "from":  "gpt",
    "value": <TEXT>, # Description of the given molecule
  ],
]

Dataset Entry Content

"graph":
  [
    "edge_index":, # array (int64)
    "edge_feat":,  # array (int64)
    "node_feat":,  # array (int64)
    "num_nodes":,  # integer
  ],
  "conversation": # as described above

Query Templates

{
 <image>
Could you give me a brief overview of this molecule?,
 <image>
Could you provide a description of this molecule?,
 <image>
Describe this molecule.,
 <image>
Please give me some details about this molecule.,
 <image>
Provide a brief overview of this molecule.,
 <image>
Provide a description of this molecule.,
 <image>
What can you tell me about this molecule?,
 Could you give me a brief overview of this molecule?
<image>,
 Could you provide a description of this molecule?
<image>,
 Describe this molecule.
<image>,
 Please give me some details about this molecule.
<image>,
 Provide a brief overview of this molecule.
<image>,
 Provide a description of this molecule.
<image>,
 What can you tell me about this molecule?
<image>
}