molT5 dataset about mol-instructions HOT 8 CLOSED

Hi,
In fact, our molecular data is homologous to molT5, both derived from PubChem.
This essentially means that our data encompasses the data from molT5.

from mol-instructions.

Hi,
The data for MolT5 comes from the ChEBI annotations in PubChem, and this data is already included in Mol-Instructions.

from mol-instructions.

yeah I see, but when processing data, some filtering methods may lead to a loss of information. In Pubchem, there are descriptions of molecular structures，like 'Trans-anol is a phenylpropanoid that is phenol substituted at position 4 by a prop-1-enyl group (the trans-isomer) It is a phenylpropanoid and a member of phenols. It is functionally related to a phenol.' but in the instruction dataset , it is 'The molecule is a natural product found in Solidago odora and Osmorhiza aristata with data available' . And why not use IUPAC name instead of SELFIES? IUPAC name contains a description of the structure.

from mol-instructions.

The information you're referencing is described in the instructions as follows:

    {
        "instruction": "Synthesize a molecule that matches the given characteristics.",
        "input": "The molecule is a phenylpropanoid that is phenol substituted at position 4 by a prop-1-enyl group (the trans-isomer) It is a phenylpropanoid and a member of phenols. It is functionally related to a phenol.",
        "output": "[C][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]",
        "metadata": {
            "task": "description-guided molecule design"
        }
    },

Our approach follows the methodology employed by MolT5:

We opted for SELFIES because this descriptor is more conducive to model learning and facilitates the generation of valid molecules. Of course, the IUPAC name you mentioned can also be considered as a direction for future attempts. Thank you for your suggestion!

from mol-instructions.

yeah, but in the description_guided_moolecule_design.json, line2374976 ,it is ' {
"instruction": "Based on the given information, design a molecule that meets the desired specifications.",
"input": "The molecule is a natural product found in Solidago odora and Osmorhiza aristata with data available.",
"output": "[C][/C][=C][/C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O]",
"metadata": {
"task": "description-guided molecule design",
"split": "train"
}
},'

from mol-instructions.

This is because our data comes not only from ChEBI annotations but also from other data sources within PubChem.

from mol-instructions.

I see! Thanks!

from mol-instructions.

You're welcome! Feel free to discuss and exchange ideas.

from mol-instructions.