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
Generative Chemistry
Training machine learning to identify relevant project candidates
Publications
Publications
Publications by Year
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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
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Constrained Graph Variational Autoencoders for Molecule Design
Qi Liu, Miltos Allamanis, Marc Brockschmidt, Alexander Gaunt
NIPS 2018 | December 2018
Publications by Research Area
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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
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
Constrained Graph Variational Autoencoders for Molecule Design
Qi Liu, Miltos Allamanis, Marc Brockschmidt, Alexander Gaunt
NIPS 2018 | December 2018
-
Constrained Graph Variational Autoencoders for Molecule Design
Qi Liu, Miltos Allamanis, Marc Brockschmidt, Alexander Gaunt
NIPS 2018 | December 2018
Publications by Type
-
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
Constrained Graph Variational Autoencoders for Molecule Design
Qi Liu, Miltos Allamanis, Marc Brockschmidt, Alexander Gaunt
NIPS 2018 | December 2018