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5 results in Keywords: synthesizability

Theoretical and Computational Chemistry

E_min: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability

Andrew Lee, Sarah N. Elliott, Hassan Harb, Logan Ward, Ian T. Foster, Larry A. Curtiss, Rajeev S. Assary

Version 1 posted 30 January 2024

299

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Materials Chemistry

Explainable Synthesizability Prediction of Inorganic Crystal Structures using Large Language Models

Seongmin Kim, Joshua Schrier, Yousung Jung

Version 1 posted 27 September 2024

96

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Biological and Medicinal Chemistry

NGT: Generative AI with Synthesizability Guarantees Identifies Potent Inhibitors for a G-protein Associated Melanocortin Receptor in a Tera-scale vHTS Screen

Saulo de Oliveira, Aryan Pedawi, Victor Kenyon, Henry van den Bedem

Version 3 posted 29 July 2024

597

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Theoretical and Computational Chemistry

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Alan Kai Hassen, Martin Sicho, Yorick J. van Aalst, Mirjam C.W. Huizenga, Darcy N.R. Reynolds, Sohvi Luukkonen, Andrius Bernatavicius, Djork-Arné Clevert, Antonius P.A. Janssen, Gerard J.P. van Westen, Mike Preuss

Version 1 posted 05 March 2024

783

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1

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Materials Chemistry

Large Language Models for Inorganic Synthesis Predictions

Seongmin Kim, Yousung Jung, Joshua Schrier

Version 3 posted 17 June 2024

1,043

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