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**Application**
Often, we need to store the fingerprint of a CQM object. This may be useful when one needs to store a CQM object in memory or on disk or retrieve the result of previously solved CQM p…
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Scope of this ticket is implementing in an efficient manner a parametric version of the Weisfeiler Lehman procedure.
The Weisfeiler Lehman method is a way of generating a partition of the nodes (…
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## 一言でいうと
Graph Neural Netについて、その処理の意味と効果をきちんと測ろうという研究。GNNの各処理を、周辺ノードの集約(AGGREGATE)、集約結果の伝搬方法(COMBINE)、結果の出力方法(READOUT)などの形で抽象化している。さらに、識別性能の程度とそれが発揮できる/できないケースを検証している。
### 論文リンク
https://open…
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I don't really want people to have to worry about refdeses inside the code. Part initializations should not be littered with refdes="Uwhatever".
Right now Context.autoname, beyond numbering parts a…
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Just running into an issue with MP-API very indirectly via matminer, regardingly the migration of graph hashing code from emmet to pymatgen:
```
/opt/hostedtoolcache/Python/3.8.17/x64/lib/python3.…
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化学是一门古老的学科,深度神经网络则刚刚兴起,二者组合带来的改变会是什么?
国内外研究学者已经将神经网络应用在一些化学问题的处理中,如:化合物结构与性质的定量关系研究、有机反应产物预测、化合物属性预测等。
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In preparation for some future work, it would be convenient to be able to calculate the hash of a connected graph, assuming no directivity in edges. That is, if we query for all nodes connected to a n…
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### Current Behavior
Using `nx.weisfeiler_lehman_graph_hash(G1, edge_attr="label")` leads to a `KeyError: 'label'` if `isinstance(G1, nx.MultiDiGraph)` .
Full stack trace of exception
```…
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A new user here, trying an Materials project API.
An attempt to import MPRester fails
```py
In [1]: from pymatgen.ext.matproj import MPRester
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# [Roadmap]
## 1.6.1
* [x] [**`WikiCSDataset`**](https://pytorch-geometric.readthedocs.io/en/latest/modules/datasets.html#torch_geometric.datasets.WikiCS)
* [x] **`DeepGCN`**
* [x] [`GENConv…