Re-evaluating Retrosynthesis Algorithms with Syntheseus
Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler
Faraday Discussions | October 2023
Marwin Segler
Principal Researcher
Publications
Publications by Year
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Retro-fallback: retrosynthetic planning in an uncertain world
Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Jose Miguel Hernandez-Lobato, Marwin Segler
ICLR 2024 | October 2023
Retrosynthetic Planning with Dual Value Networks
Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu
ICML 2023 | June 2023
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Re-Evaluating Chemical Synthesis Planning Algorithms
Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Guoqing Liu, Marwin Segler
NeurIPS 2022 (AI for Science: Progress and Promises Workshop) | December 2022
Learning to Extend Molecular Scaffolds with Structural Motifs
Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin Segler, Marc Brockschmidt
ICLR 2022 | April 2022
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FS-Mol: A Few-Shot Learning Dataset of Molecules
Megan Stanley, John Bronskill, Krzysztof Maziarz, Hubert Misztela, Jessica Lanini, Marwin Segler, Nadine Schneider, Marc Brockschmidt
NeurIPS 2021 | December 2021
Publications by Research Area
-
Re-evaluating Retrosynthesis Algorithms with Syntheseus
Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler
Faraday Discussions | October 2023
Retro-fallback: retrosynthetic planning in an uncertain world
Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Jose Miguel Hernandez-Lobato, Marwin Segler
ICLR 2024 | October 2023
Retrosynthetic Planning with Dual Value Networks
Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu
ICML 2023 | June 2023
Re-Evaluating Chemical Synthesis Planning Algorithms
Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Guoqing Liu, Marwin Segler
NeurIPS 2022 (AI for Science: Progress and Promises Workshop) | December 2022
Learning to Extend Molecular Scaffolds with Structural Motifs
Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin Segler, Marc Brockschmidt
ICLR 2022 | April 2022
FS-Mol: A Few-Shot Learning Dataset of Molecules
Megan Stanley, John Bronskill, Krzysztof Maziarz, Hubert Misztela, Jessica Lanini, Marwin Segler, Nadine Schneider, Marc Brockschmidt
NeurIPS 2021 | December 2021
Publications by Type
-
Re-evaluating Retrosynthesis Algorithms with Syntheseus
Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler
Faraday Discussions | October 2023
-
Retro-fallback: retrosynthetic planning in an uncertain world
Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Jose Miguel Hernandez-Lobato, Marwin Segler
ICLR 2024 | October 2023
Retrosynthetic Planning with Dual Value Networks
Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu
ICML 2023 | June 2023
Re-Evaluating Chemical Synthesis Planning Algorithms
Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Guoqing Liu, Marwin Segler
NeurIPS 2022 (AI for Science: Progress and Promises Workshop) | December 2022
Learning to Extend Molecular Scaffolds with Structural Motifs
Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin Segler, Marc Brockschmidt
ICLR 2022 | April 2022
FS-Mol: A Few-Shot Learning Dataset of Molecules
Megan Stanley, John Bronskill, Krzysztof Maziarz, Hubert Misztela, Jessica Lanini, Marwin Segler, Nadine Schneider, Marc Brockschmidt
NeurIPS 2021 | December 2021