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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

1,601

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Materials Science

Working Paper

Machine Learning and High-Throughput Robust Design of P3HT-CNT Composite Thin Films for High Electrical Conductivity

Daniil Bash, Yongqiang Cai, Chellappan Vijila, Swee Liang Wong, Yang Xu, Pawan Kumar, Jin Da Tan, Anas Abutaha, Jayce Jian Wei Cheng, Yee Fun Lim, Isaac Parker Siyu Tian, Zekun Ren, Wai Kuan Wong, Flore Mekki-Berrada, Jatin Nitin Kumar, Saif Khan, Qianxiao Li, Tonio Buonassisi, Kedar Hippalgaonkar

Version 1 posted 23 November 2020

345

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Materials Chemistry

Working Paper

High-throughput synthesis and machine learning assisted design of photodegradable hydrogels

Maximilian Seifermann, Patrick Reiser, Pascal Friederich, Pavel Levkin

Version 1 posted 15 February 2023

295

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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

539

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Theoretical and Computational Chemistry

Working Paper

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Yifan Wang, Tai-Ying Chen, Dionisios Vlachos

Version 1 posted 04 June 2021

1,258

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Materials Science

Working Paper

Autonomous retrosynthesis of nanoscale structures via spectral shape matching

Kiran Vaddi, Huat Thart Chiang, Lilo D Pozzo

Version 1 posted 30 March 2022

274

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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

447

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Theoretical and Computational Chemistry

Working Paper

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation

Lucian Chan, Geoffrey Hutchison, Garrett Morris

Version 1 posted 02 August 2019

595

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Materials Science

Working Paper

Compactness Matters: Improving Bayesian Optimization Efficiency of Materials Formulations through Invariant Search Spaces

Sterling Baird, Jason R. Hall, Taylor D. Sparks

Version 3 posted 03 February 2023

925

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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

336

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Refine Search

43 results in bayesian optimization in Keywords: bayesian optimization

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

Machine Learning and High-Throughput Robust Design of P3HT-CNT Composite Thin Films for High Electrical Conductivity

High-throughput synthesis and machine learning assisted design of photodegradable hydrogels

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

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Autonomous retrosynthesis of nanoscale structures via spectral shape matching

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

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation​

Compactness Matters: Improving Bayesian Optimization Efficiency of Materials Formulations through Invariant Search Spaces

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

43 results in Keywords: bayesian optimization

BOKEI: Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation