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[ICML 2023 Workshop SPIGM homepage](https://openreview.net/group?id=ICML.cc/2023/Workshop/SPIGM)
```bib
@inproceedings{
wang-henderson2023graph,
title={Graph Neural Network Powered Bayesian Opt…
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Dear authors,
thanks for sharing this repo. May I ask how you get the matched pair and get the difference between pair of mols in the paper "Quantitative Evaluation of Explainable Graph Neural Netwo…
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**Describe the bug**
Attempting to canonicalize molecules with TautomerEnumerator when there are hydrogen atoms in the molecular graph makes TautomerEnumerator fail to select the tautomers with the h…
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Hello, thank you for your work.
I have interest in the AttentiveFP implementation from the paper "Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mech…
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[Graph neural bayesian optimization for virtual screening](https://openreview.net/forum?id=t3PzfH98Mq)
```bib
@inproceedings{wang2023graph,
title={Graph neural bayesian optimization for virtual…
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## 一言でいうと
Graph Convolutionと強化学習を組み合わせて、化合物を生成する研究。Graph Convolutionにより各ノードの特徴を計算し(結合方式を加味している)、行動としてLink Predictionの要領で2つのノードと結合方式を決定する。本物との識別性(敵対的loss)と結合ルール(原子価)、ドメイン固有の物性を報酬とする
![image](http…
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Hi
I want to design a convolution graph model that returns an embedded vector from the molecular structure. In deepchem tutorials, there is a convolution graph, but it is not possible to get output v…
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It is ok to draw molecular graph in vscode, like this
but when using Pluto.jl it spits the following error:
```Julia
MethodError: no method matching show(::Base.PipeEndpoint, ::MIME{Symbol(…
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http://link.springer.com/chapter/10.1007/978-3-642-04031-3_34#page-1
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### Question
Dear all,
I hope to use click data on the scatter plot to control the input of another figure. I can use the control component to achieve the function of control the figure. I am als…