Marwin Segler

Microsoft Research (United Kingdom) — United Kingdom

Materials Science · Physical Sciences

21h-index8.2kcitations68works4.32yr avg
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Research Topics

Machine Learning in Materials Science(40), Computational Drug Discovery Methods(39), Protein Structure and Dynamics(11), Chemical Synthesis and Analysis(6), Catalytic C–H Functionalization Methods(4)

Publications68 total

A Scientific Reasoning Model for Organic Synthesis Procedure Generation
arXiv (Cornell University)·2025Open Access
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
ArXiv.org·2025· 1 citedOpen Access
Diverse and feasible retrosynthesis using GFlowNets
Information Sciences·2025· 1 citedOpen Access
Challenging Reaction Prediction Models to Generalize to Novel Chemistry
ACS Central Science·2025· 9 citedOpen Access
Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
arXiv (Cornell University)·2025· 1 citedOpen Access
Discovering synthesis targets: general discussion
Faraday Discussions·2024
Chemist-aligned retrosynthesis by ensembling diverse inductive bias models
arXiv (Cornell University)·2024· 3 citedOpen Access
Re-evaluating retrosynthesis algorithms with Syntheseus
Faraday Discussions·2024· 26 cited
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
arXiv (Cornell University)·2024· 1 citedOpen Access
Generative Active Learning for the Search of Small-molecule Protein Binders
arXiv (Cornell University)·2024· 4 citedOpen Access
Retrogfn: Diverse and Feasible Retrosynthesis Using Gflownets
SSRN Electronic Journal·2024· 1 citedOpen Access
Extracting medicinal chemistry intuition via preference machine learning
Nature Communications·2023· 31 citedOpen Access
Re-evaluating Retrosynthesis Algorithms with Syntheseus
arXiv (Cornell University)·2023· 8 citedOpen Access
Retro-fallback: retrosynthetic planning in an uncertain world
arXiv (Cornell University)·2023· 4 citedOpen Access
Artificial intelligence for natural product drug discovery
Nature Reviews Drug Discovery·2023· 332 citedOpen Access
RetroBridge: Modeling Retrosynthesis with Markov Bridges
arXiv (Cornell University)·2023· 3 citedOpen Access
PREFER: A New Predictive Modeling Framework for Molecular Discovery
Journal of Chemical Information and Modeling·2023· 15 cited
Fake it until you make it? Generative de novo design and virtual screening of synthesizable molecules
Current Opinion in Structural Biology·2023· 39 cited
Fake it until you make it? Generative De Novo Design and Virtual Screening of Synthesizable Molecules
2023· 1 citedOpen Access
Fake it until you make it? Generative De Novo Design and Virtual Screening of Synthesizable Molecules
2023Open Access
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Frequent Co-authors

José Miguel Hernández-Lobato(9), Krzysztof Maziarz(9), John Bradshaw(8), Brooks Paige(8), Mark P. Waller(7), Matt J. Kusner(7), Philipp Seidl(5), Megan Stanley(5), Piotr Gaiński(5), Mohamed A. Ahmed(4), Austin Tripp(4), Guoqing Liu(4), Travers Ching(3), Daniel Himmelstein(3), Brett K. Beaulieu‐Jones(3), Alexandr A. Kalinin(3), Gregory P. Way(3), Enrico Ferrero(3), Paul‐Michael Agapow(3), Michael Zietz(3)