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Organometallic Chemistry

Working Paper

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

1,619

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Physical Chemistry

Working Paper

Machine Learning-Based Model Selection and Parameter Estimation from Kinetic Data of Complex First-Order Reaction Systems

László Zimányi, Áron Sipos, Ferenc Sarlós, Rita Nagypál, Géza Groma

Version 1 posted 24 December 2020

462

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Theoretical and Computational Chemistry

Working Paper

MEMES: Machine learning framework for Enhanced MolEcular Screening

Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, Aaftaab Sethi, Mallika Alvala, U. Deva Priyakumar

Version 2 posted 15 July 2021

905

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Analytical Chemistry

Working Paper

Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

Jim Boelrijk, Bernd Ensing, Patrick Forré, Bob Pirok

Version 2 posted 14 December 2022

376

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Materials Chemistry

Working Paper

Hybrid Computational-Experimental Data-Driven Design of Self-Assembling Pi-Conjugated Peptides

Kirill Shmilovich, Sayak Panda, Anna Stouffer, John Tovar, Andrew Ferguson

Version 1 posted 10 August 2021

558

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Materials Science

Working Paper

Machine Learning Optimization of Lignin Properties in Green Biorefineries

Joakim Löfgren, Dmitry Tarasov, Taru Koitto, Patrick Rinke, Mikhail Balakshin, Milica Todorović

Version 3 posted 15 March 2022

883

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Theoretical and Computational Chemistry

Working Paper

Combining Bayesian optimization with sequence- or structure-based strategies for optimization of protein-peptide binding

Jérôme Eberhardt, Aidan Lees, Markus Lill, Torsten Schwede

Version 2 posted 17 April 2024

394

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Theoretical and Computational Chemistry

Working Paper

Bayesian optimisation for additive screening and yield improvements in chemical reactions – beyond one-hot encoding

Bojana Ranković, Ryan-Rhys Griffiths, Henry B. Moss, Philippe Schwaller

Version 3 posted 15 June 2023

1,430

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

FlowBO: A Flow Chemistry Bayesian Optimization Framework Benchmarked by Kinetic Models

Guihua Luo, Xilin Yang, Tingting Qi, Qilin Xu, Weike Su, An Su

Version 1 posted 14 February 2023

433

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1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Optimizing telescoped heterogeneous catalysis with noise-resilient multi-objective Bayesian optimization

Guihua Luo, Xilin Yang, Weike Su, Tingting Qi, Qilin Xu, An Su

Version 1 posted 30 January 2024

204

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1

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Refine Search

47 results in Bayesian optimization in Keywords: Bayesian optimization

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

Machine Learning-Based Model Selection and Parameter Estimation from Kinetic Data of Complex First-Order Reaction Systems

MEMES: Machine learning framework for Enhanced MolEcular Screening

Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

Hybrid Computational-Experimental Data-Driven Design of Self-Assembling Pi-Conjugated Peptides

Machine Learning Optimization of Lignin Properties in Green Biorefineries

Combining Bayesian optimization with sequence- or structure-based strategies for optimization of protein-peptide binding

Bayesian optimisation for additive screening and yield improvements in chemical reactions – beyond one-hot encoding

FlowBO: A Flow Chemistry Bayesian Optimization Framework Benchmarked by Kinetic Models

Optimizing telescoped heterogeneous catalysis with noise-resilient multi-objective Bayesian optimization

47 results in Keywords: Bayesian optimization