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Hi, my dataset(nearly 20,000) has H,C,N,O,Zn five elements, but each geometry may have different size. I can convert it from .npz to .db correctly, but when splitting the dataset, i got error message
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hi,Please ask me a question. I really run your code on the Windows platform. When I download the data and process it, the following problems occur. How can I solve them? You know, I look forward to yo…
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SchNetPack v2.0 has a lot of new features. Do you think an upgrade is possible? Would it take very long to do?
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Dear developers,
I am new to the CG model simulation. I was using all atom MD simulation with Desmond. Currently, I would like to study the process of endosome escape, but all atom simulation is to…
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Here is a set of benchmarks using A100, V100, and T4 GPUs from AWS, and including results for 1, 2, 4 and 8 GPUs:
https://gist.github.com/aizvorski/d506677cee5282ba696872ab8f225329
This is using…
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The training crashes when calling `spktrain experiment=qm9 globals.property=gap`. In my opinion, it should be possible to train on all properties contained in QM9 using that config.
The problem is th…
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**Submitting author:** @markus1978 (Markus Scheidgen)
**Repository:** https://github.com/nomad-coe/nomad
**Branch with paper.md** (empty if default branch): paper
**Version:** v1.2.1
**Editor:** @zhub…
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For the first, in the call_back part, it seems that the first para should be model_path rather than inference_path.
For the second, even if I fixed the problem above, unexpected error happened. Sho…
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Hi SchNetPack development team,
I've been using SchNetPack as an alternative approach to the traditional descriptor-based molecular representations for a while, and I also did some research on the …
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I receive this warning:
```
UserWarning: where received a uint8 condition tensor. This behavior is deprecated and will be removed in a future version of PyTorch. Use a boolean condition instead.
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