@tomlue Check out the abstract! https://t.co/4v404o965I
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And, obviously, people have already built packages to do just that! https://t.co/ErjFIbMBqa from https://t.co/FyoLXKEi8V. So exciting! It's fun seeing the task of smiles canonicalization handled by this kind of model.
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4/4 Further, my colleague introduced the Natural Language Processing Transformer model which can predict the biological activity and physicochemical properties as well as chemical reactions. @AiddOne https://t.co/u0KhSJMGQL; https://t.co/kJiM03ezrL #YoungS
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RT @hirokaneko226: SMILESを正規化するtransformer modelとconvolution neural networkを組み合わせたQSAR/QSPRの論文。layer-wise relevance propagationでSMILESの文字ごと…