Transformer-based molecular optimization beyond matched molecular pairs
He, Jiazhen, Nittinger, Eva, Tyrchan, Christian, Czechtizky, Werngard, Patronov, Atanas, Bjerrum, Esben Jannik, Engkvist, Ola
Published in Journal of cheminformatics (28.03.2022)
Published in Journal of cheminformatics (28.03.2022)
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Journal Article
Molecular optimization by capturing chemist’s intuition using deep neural networks
He, Jiazhen, You, Huifang, Sandström, Emil, Nittinger, Eva, Bjerrum, Esben Jannik, Tyrchan, Christian, Czechtizky, Werngard, Engkvist, Ola
Published in Journal of cheminformatics (20.03.2021)
Published in Journal of cheminformatics (20.03.2021)
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Journal Article
Reinvent 4: Modern AI–driven generative molecule design
Loeffler, Hannes H., He, Jiazhen, Tibo, Alessandro, Janet, Jon Paul, Voronov, Alexey, Mervin, Lewis H., Engkvist, Ola
Published in Journal of cheminformatics (21.02.2024)
Published in Journal of cheminformatics (21.02.2024)
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Journal Article
Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification
Zhang, Yumeng, Menke, Janosch, He, Jiazhen, Nittinger, Eva, Tyrchan, Christian, Koch, Oliver, Zhao, Hongtao
Published in Journal of cheminformatics (30.08.2023)
Published in Journal of cheminformatics (30.08.2023)
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Journal Article
Evaluation of reinforcement learning in transformer-based molecular design
He, Jiazhen, Tibo, Alessandro, Janet, Jon Paul, Nittinger, Eva, Tyrchan, Christian, Czechtizky, Werngard, Engkvist, Ola
Published in Journal of cheminformatics (08.08.2024)
Published in Journal of cheminformatics (08.08.2024)
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Journal Article
Chemformer: a pre-trained transformer for computational chemistry
Irwin, Ross, Dimitriadis, Spyridon, He, Jiazhen, Bjerrum, Esben Jannik
Published in Machine learning: science and technology (01.03.2022)
Published in Machine learning: science and technology (01.03.2022)
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Journal Article
Learning naive Bayes classifiers from positive and unlabelled examples with uncertainty
He, Jiazhen, Zhang, Yang, Li, Xue, Shi, Peng
Published in International journal of systems science (01.10.2012)
Published in International journal of systems science (01.10.2012)
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Journal Article