「ケモインフォマティクス(Cheminformatics)」という分野があるのね。 グラフ理論使って分子構造が数学的に表現できれば,あとは確率とか情報科学とかプログラミングとか機械学習の俎上に乗るよね,不可避的に。 https://t.co/MH09xppWgE
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@_onionesque @chaitjo @crisbodnar @SimMat20 @TacoCohen @pl219_Cambridge Yes, there are also studies such as these: https://t.co/292lu0GtWO Maybe the regime in which GNNs do better and outperform classical methods at learning molecular representations arri
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GNN is not always the best choice. https://t.co/WGFrIBEmHV
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RT @CheshireScat528: This paper shows descriptor based models often outperform graph neural network based representations. See for example…