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7 results in Authors: Mikhail Kabeshov

Theoretical and Computational Chemistry

Working Paper

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski, Ola Engkvist

Version 1 posted 14 May 2024

1,158

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Theoretical and Computational Chemistry

Working Paper

Human-in-the-loop active learning for goal-oriented molecule generation

Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski

Version 1 posted 08 August 2024

564

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Theoretical and Computational Chemistry

Working Paper

QSARtuna: an automated QSAR modelling platform for molecular property prediction in drug design

Lewis Mervin, Alexey Voronov, Mikhail Kabeshov, Ola Engkvist

Version 2 posted 27 March 2024

1,324

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Theoretical and Computational Chemistry

Working Paper

NETWORK ANALYSIS OF THE ORGANIC CHEMISTRY IN PATENTS, LITERATURE, AND PHARMACEUTICAL INDUSTRY

Thierry Kogej, Emma Svensson, Emma Rydholm, Tomas Bastys, Christos Kannas, Mikhail Kabeshov, Samuel Genheden, Ola Engkvist

Version 1 posted 03 October 2024

117

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Organic Chemistry

Working Paper

In Silico Rationalisation of Selectivity and Reactivity in Pd-Catalysed C-H Activation Reactions

Liwei Cao, Mikhail Kabeshov, Steve Ley, Alexei Lapkin

Version 2 posted 03 June 2020

636

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Theoretical and Computational Chemistry

Working Paper

A Deep Learning with Expert Augmentation Approach for Route Scoring in Organic Synthesis

Guo Yujia, Mikhail Kabeshov, Tat Hong Duong Le, Samuel Genheden, Giulia Bergonzini, Ola Engkvist, Samuel Kaski

Version 1 posted 08 November 2024

189

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Theoretical and Computational Chemistry

Working Paper

When yield prediction does not yield prediction: an overview of the current challenges

Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor Tetko

Version 1 posted 21 September 2023

584

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7 results in Mikhail Kabeshov in Authors: Mikhail Kabeshov

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

Human-in-the-loop active learning for goal-oriented molecule generation

QSARtuna: an automated QSAR modelling platform for molecular property prediction in drug design

NETWORK ANALYSIS OF THE ORGANIC CHEMISTRY IN PATENTS, LITERATURE, AND PHARMACEUTICAL INDUSTRY

In Silico Rationalisation of Selectivity and Reactivity in Pd-Catalysed C-H Activation Reactions

A Deep Learning with Expert Augmentation Approach for Route Scoring in Organic Synthesis

When yield prediction does not yield prediction: an overview of the current challenges

7 results in Authors: Mikhail Kabeshov