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The February toolkit release uses `OEAssignCharges` and `OEAssignPartialCharges` is basically deprecated (see https://docs.eyesopen.com/toolkits/python/quacpactk/OEProtonFunctions/OEAssignCharges.html…
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```
First of all, we would like to thank everyone who participated in this competition, host menbers and Kaggle Team! I'm happy to finish this competition with really stable LB, no shake down :D
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# Generative model
Generative model implementation: https://github.com/choderalab/pinot/blob/master/pinot/generative/torch_gvae/model.py
Encoder: One input graph g with node features. For each n…
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Hi all!
This issue can be viewed in isolation / together with the other Issues I've created so far:
Issue #30 : Characterisation of the 2D protein-ligand interaction map
Issue #31 : Making a mole…
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I finetuned the pretrained ProphetNet model for 1 epoch on my own dataset on Google Colab for a summarization task.
For inference I used:
```
!fairseq-interactive processed \
--path $CHECK_POINT …
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As described in the [preprint of the paper](https://www.biorxiv.org/content/early/2018/02/02/258905) at project launch, there exists a large library of relevant analogs at Epichem, in Perth (Western A…
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Proposed carbon reservoirs (as a starting):
1. Atmosphere (global) - balance CO2 and O2 (ignore other atmospheric composition)
2. Water solubility aka deep ocean (global)
3. Biomass (local, lumps t…
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The first two participating institutions from the DNDi Open Synthesis Network have recieved the preliminary data for the MycetOS project and ahole to initiate work over the Summer:
Illinois Mathema…
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粘贴长文本超过 8000 tokens （文章全文）到对话框，几乎每次都会卡住，有时候崩溃，有时候会响应比较久。
win 客户端
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Hello
For the purpose of comparison,, I have to train large number of configurations (for example 20000 configurations 40*20000 atomic environments) with GAP and SOAP fingerprint. I get the below err…
bpfrd updated
4 years ago