Batched molecule computation

[yueyericardo]

Hi,

Thanks for the great work!
Just want to check that, if batched molecule computation are going to be supported in the future?
If so, the codes here could be also used for training purpose.

[peastman]

The current focus is on inference, not training. Extending it to batches of molecules will be more straightforward for some type of models than others. But if you want to do training, you also need to compute gradients with respect to model parameters.