knowledgator / IUPAC2SMILES-canonical-small

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Total runs: 58
24-hour runs: 0
7-day runs: 11
30-day runs: 40
Model's Last Updated: February 15 2024
text-generation

Introduction of IUPAC2SMILES-canonical-small

Model Details of IUPAC2SMILES-canonical-small

IUPAC2SMILES-canonical-small

IUPAC2SMILES-canonical-small was designed to accurately translate IUPAC chemical names to SMILES.

Model Details
Model Description

IUPAC2SMILES-canonical-small is based on the MT5 model with optimizations in implementing different tokenizers for the encoder and decoder.

  • Developed by: Knowladgator Engineering
  • Model type: Encoder-Decoder with attention mechanism
  • Language(s) (NLP): SMILES, IUPAC (English)
  • License: Apache License 2.0
Model Sources
Quickstart

Firstly, install the library:

pip install chemical-converters
IUPAC to SMILES
To perform simple translation, follow the example:
from chemicalconverters import NamesConverter

converter = NamesConverter(model_name="knowledgator/IUPAC2SMILES-canonical-small")
print(converter.iupac_to_smiles('ethanol'))
print(converter.iupac_to_smiles(['ethanol', 'ethanol', 'ethanol']))
['CCO']
['CCO', 'CCO', 'CCO']
Processing in batches:
from chemicalconverters import NamesConverter

converter = NamesConverter(model_name="knowledgator/IUPAC2SMILES-canonical-small")
print(converter.iupac_to_smiles(["buta-1,3-diene" for _ in range(10)], num_beams=1, 
                                process_in_batch=True, batch_size=1000))
['<SYST>C=CC=C', '<SYST>C=CC=C'...]

Our models also predict IUPAC styles from the table:

Style Token Description
<BASE> The most known name of the substance, sometimes is the mixture of traditional and systematic style
<SYST> The totally systematic style without trivial names
<TRAD> The style is based on trivial names of the parts of substances
Bias, Risks, and Limitations

This model has limited accuracy in processing large molecules and currently, doesn't support isomeric and isotopic SMILES.

Training Procedure

The model was trained on 100M examples of SMILES-IUPAC pairs with lr=0.0003, batch_size=1024 for 2 epochs.

Evaluation
Model Accuracy BLEU-4 score Size(MB)
IUPAC2SMILES-canonical-small 88.9% 0.966 23
IUPAC2SMILES-canonical-base 93.7% 0.974 180
STOUT V2.0* 68.47% 0.92 128
*According to the original paper https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00512-4
Citation

Coming soon.

Model Card Authors

Mykhailo Shtopko

Model Card Contact

[email protected]

Runs of knowledgator IUPAC2SMILES-canonical-small on huggingface.co

58
Total runs
0
24-hour runs
0
3-day runs
11
7-day runs
40
30-day runs

More Information About IUPAC2SMILES-canonical-small huggingface.co Model

More IUPAC2SMILES-canonical-small license Visit here:

https://choosealicense.com/licenses/apache-2.0

IUPAC2SMILES-canonical-small huggingface.co

IUPAC2SMILES-canonical-small huggingface.co is an AI model on huggingface.co that provides IUPAC2SMILES-canonical-small's model effect (), which can be used instantly with this knowledgator IUPAC2SMILES-canonical-small model. huggingface.co supports a free trial of the IUPAC2SMILES-canonical-small model, and also provides paid use of the IUPAC2SMILES-canonical-small. Support call IUPAC2SMILES-canonical-small model through api, including Node.js, Python, http.

IUPAC2SMILES-canonical-small huggingface.co Url

https://huggingface.co/knowledgator/IUPAC2SMILES-canonical-small

knowledgator IUPAC2SMILES-canonical-small online free

IUPAC2SMILES-canonical-small huggingface.co is an online trial and call api platform, which integrates IUPAC2SMILES-canonical-small's modeling effects, including api services, and provides a free online trial of IUPAC2SMILES-canonical-small, you can try IUPAC2SMILES-canonical-small online for free by clicking the link below.

knowledgator IUPAC2SMILES-canonical-small online free url in huggingface.co:

https://huggingface.co/knowledgator/IUPAC2SMILES-canonical-small

IUPAC2SMILES-canonical-small install

IUPAC2SMILES-canonical-small is an open source model from GitHub that offers a free installation service, and any user can find IUPAC2SMILES-canonical-small on GitHub to install. At the same time, huggingface.co provides the effect of IUPAC2SMILES-canonical-small install, users can directly use IUPAC2SMILES-canonical-small installed effect in huggingface.co for debugging and trial. It also supports api for free installation.

IUPAC2SMILES-canonical-small install url in huggingface.co:

https://huggingface.co/knowledgator/IUPAC2SMILES-canonical-small

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