readme.md

MolCustom

Target: Let the LLM generate the customized molecule. Match if the generated molecule meets the standard of the requirements.

Subtasks

AtomNum

• Description: The number of atoms in the generated molecule should be equal to the given number.
• Input: The instruction that specifies the number of atoms in the generated molecule.
• Output: The molecule SMILES
• Example:
  • Input: Please generate a molecule with 8 carbon atoms, 1 nitrogen atoms, and 2 oxygen atoms.
  • Output: CCCCC(C)NCC(=O)O
• Evaluation Metrics:
  • Success Rate (Accuracy) (MAIN): The percentage of generated molecules that meet the requirements.
  • Molecule Novelty: The percentage of generated molecules that are novel.
  • Molecule Validity: The percentage of generated molecules that are valid.

FunctionalGroup

• Description: The generated molecule should contain the specified functional groups.
• Input: The instruction that specifies the numbers of the functional groups in the generated molecule.
• Output: The molecule SMILES
• Example:
  • Input: Please generate a molecule with 2 hydroxyl groups.
  • Output: OCCCCO
• Evaluation Metrics:
  • Success Rate (Accuracy) (MAIN): The percentage of generated molecules that meet the requirements.
  • Molecule Novelty: The percentage of generated molecules that are novel.
  • Molecule Validity: The percentage of generated molecules that are valid.

BondNum

• Description: The generated molecule should contain the specified number of bonds.
• Input: The instruction that specifies the number of bonds in the generated molecule.
• Output: The molecule SMILES
• Example:
  • Input: Please generate a molecule with 1 single bond.
  • Output: CC
• Evaluation Metrics:
  • Success Rate (Accuracy) (MAIN): The percentage of generated molecules that meet the requirements.
  • Molecule Novelty: The percentage of generated molecules that are novel.
  • Molecule Validity: The percentage of generated molecules that are valid.