Assigning weights for each group in SNAP.train about maml HOT 4 CLOSED

Hi @AyeshaUlde, the data weights can be set for SNAP training as in this notebook (https://github.com/materialsvirtuallab/maml/blob/master/notebooks/pes/snap/example.ipynb)

For example, if we want to set 100 as weight for the energies of the AIMD structures, we can modify the line of weights[df['dtype'] == 'energy'] = 100 to weights[(df["dtype"] == "energy") & (df["group"] == "AIMD")] = 100

from maml.

Hi @AyeshaUlde, the data weights can be set for SNAP training as in this notebook (https://github.com/materialsvirtuallab/maml/blob/master/notebooks/pes/snap/example.ipynb)

For example, if we want to set 100 as weight for the energies of the AIMD structures, we can modify the line of weights[df['dtype'] == 'energy'] = 100 to weights[(df["dtype"] == "energy") & (df["group"] == "AIMD")] = 100

@JiQi535 That gives KeyError: 'group'



How can I resolve it?

from maml.

The "group" information can be extracted from the training.json files. For example, if you have already extracted the "group" labels for the training structures in a list called "groups", you can add this part of information to the dataframe by df["group"]=groups. This is one way to have the structures and energies in the df correctly pointed to their "group" labels, you can try others as well.

Overall, the way to assign weights for energies, forces and stresses are already shown in the notebook (https://github.com/materialsvirtuallab/maml/blob/master/notebooks/pes/snap/example.ipynb), and the "group" labels are provided in the training.json files.

from maml.

The "group" information can be extracted from the training.json files. For example, if you have already extracted the "group" labels for the training structures in a list called "groups", you can add this part of information to the dataframe by df["group"]=groups. This is one way to have the structures and energies in the df correctly pointed to their "group" labels, you can try others as well.

Overall, the way to assign weights for energies, forces and stresses are already shown in the notebook (https://github.com/materialsvirtuallab/maml/blob/master/notebooks/pes/snap/example.ipynb), and the "group" labels are provided in the training.json files.

Okay, got it. Thank you.

from maml.