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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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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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Theoretical and Computational Chemistry

Working Paper

Molecular structure, chemical reactivity and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione

P. K. Ranjith, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version 1 posted 14 February 2022

194

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Theoretical and Computational Chemistry

Working Paper

Mapping the Frontier Orbital Energies of Imidazolium-based Cations Using Machine Learning

Pratik Dhakal, Wyatt Gassaway, Jindal Shah

Version 1 posted 24 April 2023

100

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Inorganic Chemistry

Working Paper

Eu- and Tb-adsorbed Si3N4 and Ge3N4: Tuning the colours with one luminescent host

Cordula Braun, Liuda Mereacre, Zheng Chen, Adam Slabon, David Vincent, Xavier Rocquefelte, Jean-Francois Halet

Version 1 posted 18 November 2021

156

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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

Investigating Tetrel based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Pallavi Sarkar, Shubhajit Das, Swapan K. Pati

Version 1 posted 28 June 2021

346

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Theoretical and Computational Chemistry

Working Paper

Two-Step Machine Learning Enables Optimized Nanoparticle Synthesis

Flore Mekki-Berrada, Zekun Ren, Tan Huang, Wai Kuan Wong, Fang Zheng, Jiaxun Xie, Isaac Parker Siyu Tian, Senthilnath Jayavelu, Zackaria Mahfoud, Daniil Bash, Kedar Hippalgaonkar, Saif Khan, Tonio Buonassisi, Qianxiao Li, Xiaonan Wang

Version 1 posted 21 July 2020

698

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1

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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 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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Refine Search

110 results in Bayesian Optimization, pKa shift, DFT, QM/MM, MD in Keywords: Bayesian Optimization, pKa shift, DFT, QM/MM, MD

Autonomous retrosynthesis of nanoscale structures via spectral shape matching

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

Molecular structure, chemical reactivity and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione

Mapping the Frontier Orbital Energies of Imidazolium-based Cations Using Machine Learning

Eu- and Tb-adsorbed Si3N4 and Ge3N4: Tuning the colours with one luminescent host

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

Investigating Tetrel based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Two-Step Machine Learning Enables Optimized Nanoparticle Synthesis

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

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

110 results in Keywords: Bayesian Optimization, pKa shift, DFT, QM/MM, MD