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LIYUESEN / druggpt

DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
GNU General Public License v3.0
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Training script #13

Open w0rt0x opened 1 year ago

w0rt0x commented 1 year ago

Hello, Is it possible to also upload the scripts you used to train this model? Kind regards

LIYUESEN commented 1 year ago

Hi, In the subsequent updates, we will upload the training scripts and provide a set of tools for analyzing the results generated by DrugGPT. Please stay tuned.

w0rt0x commented 1 year ago

Also regarding the training: What system specification did you use to train the GPT2 Model? And how long did it took to train the model with that system?

LIYUESEN commented 1 year ago

We utilized the GPT-2 model from the Hugging Face platform for training, which can be found at: https://huggingface.co/gpt2. The training was conducted using the PyTorch framework on the Windows operating system, powered by an RTX4090 GPU. We trained for 5 epochs, and the entire training process took about one week.

zickun commented 8 months ago

Hi, In the subsequent updates, we will upload the training scripts and provide a set of tools for analyzing the results generated by DrugGPT. Please stay tuned.

Still not available?

LIYUESEN commented 8 months ago

Thank you for your attention. In the near future, I will upload tools for molecular energy minimization, tools for drug classification, and tools for batch docking.The current updates to the tools are available on the druggpt-li-dev branch. If you need immediate access, you can check out the druggpt-li-dev branch to see the latest changes.

LIYUESEN commented 8 months ago

After careful consideration, I plan to create new repositories named druggpt_toolbox and druggpt_train to store post-processing tool scripts and training scripts, respectively. This repository should focus primarily on the generation of drug candidate molecules.

xjtu-songxin commented 8 months ago

gugugu, gugugu, gugugu...

sssssmh commented 3 months ago

@LIYUESEN (druggpt_train ) Hello, how are you? For some time now, I've been visiting your repository on GitHub, and I really hope to understand how the structure for training the model works to learn more and more. I tried to reach out to you, but I couldn't find your Discord or email account.

LIYUESEN commented 3 months ago

@sssssmh My email is lisen2286@163.com; we can communicate via email if you have any questions.