materialsvirtuallab/megnet

is it possible to predict many molecules at same time?

liuxiaotong15 opened this issue · 2 comments

liuxiaotong15 commented

hi, I read your example and source code. They all predict 1 structure property once. Is it possible to predict many molecules at same time?

Because you know, there is a 'multiprocess' parameters in keras model.predict function. It will help us a lot when we handle big data.

thanks

liuxiaotong15 commented

maybe I have to call your _create_generator to handle the return of 'def graph_to_input(self, graph: Dict) -> List[np.ndarray]' as the predict input?

liuxiaotong15 commented

I have solved it using generator... sorry to bother you : )

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