RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning from Slow Retrosynthesis Software

Cheng-Hao Liu, Maksym Korablyov, Stanislaw Jastrzebski, Pawel Wlodarczyk-Pruszynski, Yoshua Bengio, Marwin H. S. Segler. RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning from Slow Retrosynthesis Software. Journal of Chemical Information and Computer Sciences, 62(10):2293-2300, 2022. [doi]

Authors

Cheng-Hao Liu

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Maksym Korablyov

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Stanislaw Jastrzebski

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Pawel Wlodarczyk-Pruszynski

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Yoshua Bengio

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Marwin H. S. Segler

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