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ML4chemistry/hydroxyl_radical_reaction_constants

sourceHugging Faceupdated 1y agoView on Hugging Face
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This is the model card of a 🤗 transformers model that has been pushed on the Hub. This model card has been automatically generated.

  • —Developed by: [Zhi Huang(Sichuan university)]
  • —Funded by [optional]: [More Information Needed]
  • —Shared by [optional]: [Zhi Huang(Sichuan university)]
  • —Model type: [Regression]
  • —Language(s) (NLP): [NLP]
  • —License: [Commercial use requires author's permission]
  • —Finetuned from model [optional]: [Chat-GPT]

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  • —Datasets: https://github.com/525514353/Chem-GPT
  • —Paper [optional]: [More Information Needed]
  • —Demo [optional]: [More Information Needed]

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Direct Use

[load the model and tokenizer

from transformers import AutoTokenizer, AutoModelForSequenceClassification

tokenizer = AutoTokenizer.frompretrained("ML4chemistry/hydroxylradicalreactionconstants") model = AutoModelForSequenceClassification.frompretrained("ML4chemistry/hydroxylradicalreactionconstants")

prediction of single compound

sample='Cc1noc(NS(=O)c2ccc(N)cc2)c1C'#SMILES of sulfisoxazole tokenized=tokenizer(sample,returntensors='pt') output=model(inputids=tokenized['inputids'],attentionmask=tokenized['attention_mask']).logits

print(f'the reactionconstants of sulfisoxazole with hydroxylradical is {output.detach().numpy()[0][0]}')

the reaction_constants of sulfisoxazole with hydroxyl_radical is 9.812551498413086

prediction of mutiple compound

sample='Cc1noc(N[S(=O)c2ccc(N)cc2)c1C','Cc1sc(NS(=O)c2ccc(N)cc2)nn1']#SMILES of sulfisoxazole and sulfamethizole tokenized=tokenizer(sample,returntensors='pt',padding=True) output=model(inputids=tokenized['inputids'],attentionmask=tokenized['attentionmask']).logits print(f'the reactionconstants of sulfisoxazole with hydroxyl_radical is {output.detach().numpy()[0][0]}')

print(f'the reactionconstants of sulfamethizole with hydroxylradical is {output.detach().numpy()[1][0]}')]

the reaction_constants of sulfisoxazole with hydroxyl_radical is 9.812551498413086

the reaction_constants of sulfamethizole with hydroxyl_radical is 9.78555965423584