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Hello, excellent work done for you. Please tell me how you consider invariance of the atomic system with respect to rotation. If I rotate the coordinate system, then the calculations should not change…
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https://github.com/atomistic-machine-learning/G-SchNet/blob/74cea9b00bf27e62f7c324e4e6f3a7b6f1f45e23/utility_functions.py#L425
It seems to me that `current` here should be appended by indices of at…
wxx07 updated
4 years ago
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Hi, I wonder if you worried about bias in each batch, since the batch size is pretty small. In the extreme (and unlikely) case of batch size being 1, all samples in a batch belong to the same molecule…
wxx07 updated
3 years ago
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Hi,
you seem to be storing the dtype in the database, but then the properties are always converted to a FloatTensor:
https://github.com/atomistic-machine-learning/schnetpack/blob/d45ae7523f3232bfc…
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I would like to build a bridge from cclib to the [Atomic Simulation Environment (ASE)](https://wiki.fysik.dtu.dk/ase/index.html). That would consist of a small module (`cclib.cclib.bridge.cclib2ase`) …
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Hi,
The output module of Polarizability looks very interesting. However, I cannot get this run with the following code.
```
import os
import logging
import torch
from torch.optim import Adam
…
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[SchNet](https://arxiv.org/abs/1706.08566)-like models have significant advantages in that they use atom environment embeddings instead of separate pairs of networks to compute energy contributions. W…
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Hello,
I'm looking for performance advice. I try to reproduce your results with QM9 database. So if I understand correctly, this should reproduce the results and performance as published at your pa…
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These papers are already included, but I'm filling in some more details. Thanks (once again!) for the effort!
1. Title: TeleGam: Combining Visualization and Verbalization for Interpretable Machine …
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Hey!
I have a question regarding the filter generator network. In your code you don't use the SSP activation after the last dense layer in the filter generator, whereas in all publication figures t…
Dom1L updated
5 years ago