Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases
Krzysztof Maziarz, Guoqing Liu, Hubert Misztela, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Marwin Segler
December 2024
Marwin Segler
Principal Researcher
Publications
Publications by Year
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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
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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
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Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases
Krzysztof Maziarz, Guoqing Liu, Hubert Misztela, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Marwin Segler
December 2024
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
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Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases
Krzysztof Maziarz, Guoqing Liu, Hubert Misztela, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Marwin Segler
December 2024
-
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