Marwin Segler

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Citations	4316	4283
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Mark P WallerPending.AIVerified email at pending.ai
Mike PreussUniversiteit LeidenVerified email at liacs.leidenuniv.nl
Christian TyrchanDirector Computational Chemistry, BioPharmaceuticals R&D, Early R&I, AstraZenecaVerified email at astrazeneca.com
Nathan BrownDirector of Digital Chemistry, HealxVerified email at healx.io
Brooks PaigeAssociate Professor, University College LondonVerified email at ucl.ac.uk
Matt J. KusnerAssociate Professor, University College LondonVerified email at ucl.ac.uk
Thierry KogejAssociate Principal Scientist, AstraZenecaVerified email at astrazeneca.com
José Miguel Hernández-LobatoAssociate Professor in Machine Learning, University of CambridgeVerified email at cam.ac.uk
Alain C. VaucherIBM ResearchVerified email at zurich.ibm.com
Yoshua BengioProfessor of computer science, University of Montreal, Mila, IVADO, CIFARVerified email at umontreal.ca
Héléna A. GasparSenior Chemoinformatics Data Scientist, BenevolentAI; Visiting Scientist, King's College LondonVerified email at kcl.ac.uk
Frank GloriusWWU MuensterVerified email at uni-muenster.de
Frederik SandfortPhD Student, Westfälische Wilhelms-Universität MünsterVerified email at uni-muenster.de
Felix Strieth-KalthoffPostdoctoral Researcher, University of TorontoVerified email at utoronto.ca
Amir SaffariAmazon, Cambridge UKVerified email at ymer.org
Rim AssouelMila, Université de MontréalVerified email at umontreal.ca
Marc BrockschmidtResearcher, Microsoft ResearchVerified email at microsoft.com
Stanisław JastrzębskiCTO 👨💻 & CSO 🧪 @ Molecule.OneVerified email at molecule.one
Maksym KorablyovMITVerified email at mit.edu
Krzysztof MaziarzMicrosoft ResearchVerified email at microsoft.com

Marwin Segler

Microsoft Research

Verified email at microsoft.com

Machine Learning Computational Chemistry Organic Chemistry Medicinal Chemistry Reinforcement Learning


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Opportunities and obstacles for deep learning in biology and medicine T Ching, DS Himmelstein, BK Beaulieu-Jones, AA Kalinin, BT Do, ... Journal of The Royal Society Interface 15 (141), 20170387, 2018	1211	2018
Planning chemical syntheses with deep neural networks and symbolic AI MHS Segler, M Preuss, MP Waller Nature 555 (7698), 604-610, 2018	985	2018
Generating focused molecule libraries for drug discovery with recurrent neural networks MHS Segler, T Kogej, C Tyrchan, MP Waller ACS central science 4 (1), 120-131, 2018	825	2018
Neural‐symbolic machine learning for retrosynthesis and reaction prediction MHS Segler, MP Waller Chemistry–A European Journal 23 (25), 5966-5971, 2017	319	2017
GuacaMol: benchmarking models for de novo molecular design N Brown, M Fiscato, MHS Segler, AC Vaucher Journal of chemical information and modeling 59 (3), 1096-1108, 2019	312	2019
Modelling Chemical Reasoning to Predict and Invent Reactions MHS Segler, MP Waller Chemistry - A European Journal 23 (25), 6118-6128, 2016	149	2016
Machine learning the ropes: principles, applications and directions in synthetic chemistry F Strieth-Kalthoff, F Sandfort, MHS Segler, F Glorius Chemical Society Reviews 49 (17), 6154-6168, 2020	68	2020
A model to search for synthesizable molecules J Bradshaw, B Paige, MJ Kusner, M Segler, JM Hernández-Lobato Advances in Neural Information Processing Systems 32, 2019	62	2019
Artificial intelligence in drug discovery MA Sellwood, M Ahmed, MHS Segler, N Brown Future medicinal chemistry 10 (17), 2025-2028, 2018	60	2018
Exploring deep recurrent models with reinforcement learning for molecule design D Neil, M Segler, L Guasch, M Ahmed, D Plumbley, M Sellwood, N Brown	56	2018
A generative model for electron paths J Bradshaw, MJ Kusner, B Paige, MHS Segler, JM Hernández-Lobato arXiv preprint arXiv:1805.10970, 2018	43*	2018
Defactor: Differentiable edge factorization-based probabilistic graph generation R Assouel, M Ahmed, MH Segler, A Saffari, Y Bengio arXiv preprint arXiv:1811.09766, 2018	37	2018
Towards" alphachem": Chemical synthesis planning with tree search and deep neural network policies M Segler, M Preuß, MP Waller arXiv preprint arXiv:1702.00020, 2017	28	2017
Silver-catalyzed 1, 3-dipolar cycloaddition of azomethine ylides with β-boryl acrylates A Lopez-Perez, M Segler, J Adrio, JC Carretero The Journal of Organic Chemistry 76 (6), 1945-1948, 2011	25	2011
Molecular representation learning with language models and domain-relevant auxiliary tasks B Fabian, T Edlich, H Gaspar, M Segler, J Meyers, M Fiscato, M Ahmed arXiv preprint arXiv:2011.13230, 2020	23	2020
Learning to plan chemical syntheses MHS Segler, M Preuss, MP Waller arXiv preprint arXiv:1708.04202, 2017	22	2017
Dehydrogenative TEMPO‐Mediated Formation of Unstable Nitrones: Easy Access to N‐Carbamoyl Isoxazolines A Gini, M Segler, D Kellner, OG Mancheño Chemistry–A European Journal 21 (34), 12053-12060, 2015	19	2015
Barking up the right tree: an approach to search over molecule synthesis dags J Bradshaw, B Paige, MJ Kusner, M Segler, JM Hernández-Lobato Advances in Neural Information Processing Systems 33, 6852-6866, 2020	18	2020
RetroGNN: Approximating retrosynthesis by graph neural networks for de novo drug design CH Liu, M Korablyov, S Jastrzębski, P Włodarczyk-Pruszyński, Y Bengio, ... arXiv preprint arXiv:2011.13042, 2020	12	2020
Learning to extend molecular scaffolds with structural motifs K Maziarz, H Jackson-Flux, P Cameron, F Sirockin, N Schneider, N Stiefl, ... arXiv preprint arXiv:2103.03864, 2021	7	2021

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