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Marwin Segler

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Generative Active Learning for the Search of Small-molecule Protein Binders

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May 02, 2024
Maksym Korablyov, Cheng-Hao Liu, Moksh Jain, Almer M. van der Sloot, Eric Jolicoeur, Edward Ruediger, Andrei Cristian Nica, Emmanuel Bengio, Kostiantyn Lapchevskyi, Daniel St-Cyr, Doris Alexandra Schuetz, Victor Ion Butoi, Jarrid Rector-Brooks, Simon Blackburn, Leo Feng, Hadi Nekoei, SaiKrishna Gottipati, Priyesh Vijayan, Prateek Gupta, Ladislav Rampášek, Sasikanth Avancha, Pierre-Luc Bacon, William L. Hamilton, Brooks Paige, Sanchit Misra, Stanislaw Kamil Jastrzebski, Bharat Kaul, Doina Precup, José Miguel Hernández-Lobato, Marwin Segler, Michael Bronstein, Anne Marinier, Mike Tyers, Yoshua Bengio

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Re-evaluating Retrosynthesis Algorithms with Syntheseus

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Oct 30, 2023
Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler

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Retro-fallback: retrosynthetic planning in an uncertain world

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Oct 13, 2023
Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Marwin Segler, José Miguel Hernández-Lobato

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RetroBridge: Modeling Retrosynthesis with Markov Bridges

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Aug 30, 2023
Ilia Igashov, Arne Schneuing, Marwin Segler, Michael Bronstein, Bruno Correia

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Are VAEs Bad at Reconstructing Molecular Graphs?

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May 04, 2023
Hagen Muenkler, Hubert Misztela, Michal Pikusa, Marwin Segler, Nadine Schneider, Krzysztof Maziarz

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Retrosynthetic Planning with Dual Value Networks

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Jan 31, 2023
Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu

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Molecular representation learning with language models and domain-relevant auxiliary tasks

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Nov 26, 2020
Benedek Fabian, Thomas Edlich, Héléna Gaspar, Marwin Segler, Joshua Meyers, Marco Fiscato, Mohamed Ahmed

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Towards "AlphaChem": Chemical Synthesis Planning with Tree Search and Deep Neural Network Policies

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Jan 31, 2017
Marwin Segler, Mike Preuß, Mark P. Waller

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