Tomasz Badowski
Polish Academy of Sciences
9 Papers
13 Citations
Tomasz Badowski is an academic researcher from Polish Academy of Sciences. The author has contributed to research in topics: Estimator & Computer science. The author has an hindex of 6, co-authored 9 publications. Previous affiliations of Tomasz Badowski include Zuse Institute Berlin.
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Papers
Computational planning of the synthesis of complex natural products.
Barbara Mikulak-Klucznik,Patrycja Gołębiowska,Alison A. Bayly,Oskar Popik,Tomasz Klucznik,Sara Szymkuć,Ewa P. Gajewska,Piotr Dittwald,Olga Staszewska-Krajewska,Wiktor Beker,Tomasz Badowski,Karl A. Scheidt,Karol Molga,Jacek Mlynarski,Milan Mrksich,Bartosz A. Grzybowski,Bartosz A. Grzybowski +16 more
TL;DR: Results indicate that expert-level automated synthetic planning is feasible, pending continued improvements to the reaction knowledge base and further code optimization, and a synthetic route-planning algorithm, augmented with causal relationships that allow it to strategize over multiple steps, can design complex natural-product syntheses that are indistinguishable from those designed by human experts.
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Prediction of Major Regio-, Site-, and Diastereoisomers in Diels-Alder Reactions by Using Machine-Learning: The Importance of Physically Meaningful Descriptors.
TL;DR: Machine learning can predict the major regio-, site-, and diastereoselective outcomes of Diels-Alder reactions better than standard quantum-mechanical methods and with accuracies exceeding 90 % provided that the diene/dienophile substrates are represented by "physical-organic" descriptors reflecting the electronic and steric characteristics of their substituents.
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Characterization of Rare Events in Molecular Dynamics
TL;DR: The optimal control approach described in detail resembles the use of Jarzynski's equality for free energy calculations, but with an optimized protocol that speeds up the sampling, while (theoretically) giving variance-free estimators of the rare events statistics.
Synergy Between Expert and Machine-Learning Approaches Allows for Improved Retrosynthetic Planning
TL;DR: This paper shows that expert and ML approaches can be synergistic-specifically, when NNs are trained on literature data matched onto high-quality, expert-coded reaction rules, they achieve higher synthetic accuracy than either of the methods alone and, importantly, can also handle rare/specialized reaction types.
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Is Organic Chemistry Really Growing Exponentially
TL;DR: Trends in the function of time, reaction-type "popularity" and complexity based on the algorithm that extracts generalized reaction class templates are studied, useful in the context of computer-assisted synthesis, machine learning, and also for identifying erroneous entries in reaction databases.
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