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4 results in Keywords: gradient boosting

AABBA: Atom–Atom Bond–Bond Bond–Atom Graph Kernel for Machine Learning on Molecules and Materials

Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, David Balcells

Version 1 posted 05 September 2023

186

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by ChemRxiv

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,534

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by ChemRxiv

Machine learning assisted hit prioritization for high throughput screening in drug discovery

Davide Boldini, Lukas Friedrich, Daniel Kuhn, Stephan Sieber

Version 1 posted 05 December 2023

54

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by ChemRxiv

Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives

Itamar Borges Jr, Júlio César Duarte, Romulo Dias da Rocha

Version 1 posted 15 November 2022

286

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by ChemRxiv