Molecular property prediction using pretrained-BERT and Bayesian active learning: a data-efficient approach to drug design by Muhammad Arslan Masood, Samuel Kaski, Tianyu Cui

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Multi-target property prediction and optimization using latent spaces of generative model by Anirudh Jain, Markus Heinonen, Heikki Käsnänen, Julius Sipilä, Samuel Kaski

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E-GuARD: expert-guided augmentation for the robust detection of compounds interfering with biological assays by Vincenzo Palmacci, Yasmine Nahal, Matthias Welsch, Ola Engkvist, Samuel Kaski, Johannes Kirchmair

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Gender‐dependent progression of systemic metabolic states in early childhood by Janne Nikkilä, Marko Sysi‐Aho, Andrey Ermolov, Tuulikki Seppänen‐Laakso, Olli Simell, Samuel Kaski, Matej Orešič

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VitroBert: modeling DILI by pretraining BERT on in vitro data by Muhammad Arslan Masood, Anamya Ajjolli Nagaraja, Katia Belaid, Natalie Mesens, Hugo Ceulemans, Samuel Kaski, Dorota Herman, Markus Heinonen

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