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aspuru-guzik-group / chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
Apache License 2.0
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I can't find the .py file that corresponding to optimization of molecules via properties using GP #11

Closed SupernovaTitanium closed 6 years ago

SupernovaTitanium commented 6 years ago

Dear jnwei:

I am interesting in real-world application of Bayesian Optimization. I see that in the introduction of your paper ， you state " Gradient-based optimization can be combined with Bayesian optimization methods to select compounds that are likely to be informative about the global optimum." and you also say you use GP to optimize the surrogate property predictor. I think the description in the paper is a little bit vague that I can't recognize how you actually use GP， could you specify the file that you use the GP? I really can't find it.

Thanks

Wei-Cheng

jnwei-zz commented 6 years ago

Hi Wei-Cheng,

The Gaussian Process optimization method is not released in this repo. However, if you're interested in Bayesian optimization in chemistry, I'd encourage you to keep an eye out for aspuru-guzik-group/gpmol, which will be released soon.

Jennifer

On Thu, Jun 28, 2018 at 10:15 AM SupernovaTitanium notifications@github.com wrote:

Dear jnwei:

I am interesting in real-world application of Bayesian Optimization. I see that in the introduction of your paper ， you state " Gradient-based optimization can be combined with Bayesian optimization methods to select compounds that are likely to be informative about the global optimum." and you also say you use GP to optimize the surrogate property predictor. I think the description in the paper is a little bit vague that I can't recognize how you actually use GP， could you specify the file that you use the GP? I really can't find it.

Thanks

Wei-Cheng

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