kuznetsov-insilico
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README.md
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---
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tags:
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- chemistry
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- medical
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widget:
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- text: <LIGAND>
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example_title: Generate molecule
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the distribution of the [Uni-Mol](https://github.com/deepmodeling/Uni-Mol) dataset.
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We also expose finetuned models:
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- For the model finetuned on GEOM-DRUGS, visit [huggingface.co/insilicomedicine/
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## Unconditional generation
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# Download model from Hugginface:
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from transformers import AutoTokenizer, AutoModelForCausalLM
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tokenizer = AutoTokenizer.from_pretrained("
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model = AutoModelForCausalLM.from_pretrained("
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# Generate 10 tokenized molecules without condition
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NUM_SAMPLES = 10
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---
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tags:
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- chemistry
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widget:
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- text: <LIGAND>
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example_title: Generate molecule
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the distribution of the [Uni-Mol](https://github.com/deepmodeling/Uni-Mol) dataset.
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We also expose finetuned models:
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- For the model finetuned on GEOM-DRUGS, visit [huggingface.co/insilicomedicine/bindgpt_finetuned](https://huggingface.co/insilicomedicine/bindgpt_finetuned)
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- The model finetuned with Reinforcement Learning on CrossDocked is coming soon
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## Unconditional generation
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# Download model from Hugginface:
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from transformers import AutoTokenizer, AutoModelForCausalLM
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tokenizer = AutoTokenizer.from_pretrained("insilicomedicine/bindgpt_pretrained")
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model = AutoModelForCausalLM.from_pretrained("insilicomedicine/bindgpt_pretrained").cuda()
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# Generate 10 tokenized molecules without condition
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NUM_SAMPLES = 10
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