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Theoretical and Computational Chemistry

Working Paper

Chimera: Enabling Hierarchy Based Multi-Objective Optimization for Self-Driving Laboratories

Florian Häse, Loic Roch, Alan Aspuru-Guzik

Version 1 posted 30 April 2018

1,273

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Materials Chemistry

Working Paper

Routescore: Punching the Ticket to More Efficient Materials Development

Martin Seifrid, Riley J. Hickman, Andrés Aguilar-Granda, Cyrille Lavigne, Jenya Vestfrid, Tony C. Wu, Théophile Gaudin, Emily J. Hopkins, Alán Aspuru-Guzik

Version 1 posted 16 July 2021

800

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Nanoscience

Working Paper

Self-Driving Laboratories: A Paradigm Shift in Nanomedicine Development

Riley Hickman, Pauric Bannigan, Zeqing Bao, Alán Aspuru-Guzik, Christine Allen

Version 1 posted 20 October 2022

609

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Nanoscience

Working Paper

Data-driven development of an oral lipid-based nanoparticle formulation of a hydrophobic drug

Zeqing Bao, Fion Yung, Riley Hickman, Alán Aspuru-Guzik, Pauric Bannigan, Christine Allen

Version 1 posted 06 September 2023

438

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Nanoscience

Working Paper

Frank-van der Merwe Growth in Bilayer Graphene

Haozhe Wang, Zhenpeng Yao, Gang Seob Jung, Qichen Song, Marek Hempel, Tomas Palacios, Gang Chen, Markus J. Buehler, Alan Aspuru-Guzik, Jing Kong

Version 2 posted 11 August 2021

1,418

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Materials Science

Working Paper

Joining and Arrangement of Multilayers (JAM): A string representation for honeycomb layered materials.

Jessica Arcudia, Filiberto Ortiz-Chi, Alán Aspuru-Guzik, Gabriel Merino

Version 1 posted 30 June 2022

330

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Theoretical and Computational Chemistry

Working Paper

The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

Pascal Friederich, Salvador León, Jose Dario Perea, Loic Roch, Alan Aspuru-Guzik

Version 1 posted 18 March 2020

700

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1

Citations

Analytical Chemistry

Working Paper

Autonomous Titration for Chemistry Classrooms: Preparing Students for Digitized Chemistry Laboratories

Florian Häse, Teresa Tamayo-Mendoza, Carmen Boixo, Jonathan Romero, Loic Roch, Alan Aspuru-Guzik

Version 1 posted 09 April 2020

916

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1

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Polymer Science

Working Paper

Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

Pauric Bannigan, Zeqing Bao, Riley Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen

Version 3 posted 05 October 2022

1,855

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1

Citations

Theoretical and Computational Chemistry

Working Paper

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

ganesh sivaraman, Nicholas Jackson, Benjamin Sanchez-Lengeling, Alvaro Vazquez-Mayagoitia, Alan Aspuru-Guzik, Venkatram Vishwanath, Juan de Pablo

Version 1 posted 30 September 2019

1,823

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1

Citations

Refine Search

58 results in Alàn Aspuru-Guzik in Authors: Alàn Aspuru-Guzik

Chimera: Enabling Hierarchy Based Multi-Objective Optimization for Self-Driving Laboratories

Routescore: Punching the Ticket to More Efficient Materials Development

Self-Driving Laboratories: A Paradigm Shift in Nanomedicine Development

Data-driven development of an oral lipid-based nanoparticle formulation of a hydrophobic drug

Frank-van der Merwe Growth in Bilayer Graphene

Joining and Arrangement of Multilayers (JAM): A string representation for honeycomb layered materials.

The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

Autonomous Titration for Chemistry Classrooms: Preparing Students for Digitized Chemistry Laboratories

Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

A Diversified Machine Learning Strategy for Predicting and Understanding Molecular Melting Points

58 results in Authors: Alàn Aspuru-Guzik