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Data-science driven autonomous process optimization

Melodie Christensen, Lars Yunker, Folarin Adedeji, Florian Häse, Loic Roch, Tobias Gensch, Gabriel dos Passos Gomes, Tara Zepel, Matthew Sigman, Alan Aspuru-Guzik, Jason Hein

Version 2 posted 03 November 2020

2,384

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4

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Catalysis

Working Paper

Accelerated Exploration of Heterogeneous CO2 Hydrogenation Catalysts by Bayesian Optimized High-throughput and Automated Experimentation.

Adrian Ramirez, Erwin Lam, Daniel Pacheco, Yuhui Hou, Hermann Tribukait, Loic Roch, Christophe Copéret, Paco Laveille

Version 1 posted 07 September 2023

791

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Theoretical and Computational Chemistry

Working Paper

A Bayesian Approach to Predict Solubility Parameters

Benjamin Sanchez-Lengeling, Loic Roch, Jose Dario Perea, Stefan Langner, Christoph J. Brabec, Alan Aspuru-Guzik

Version 2 posted 16 July 2018

2,125

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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

749

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1

Citations

Catalysis

Working Paper

Equipping data-driven experiment planning for Self-driving Laboratories with semantic memory: case studies of transfer learning in chemical reaction optimization

Riley Hickman, Jurgis Ruža, Loïc Roch, Hermann Tribukait, Alberto García-Durán

Version 1 posted 10 May 2022

955

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3

Citations

Materials Chemistry

Review

Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models

Venkateswaran Shekar, Vincent Yu, Benjamin J. Garcia, David Benjamin Gordon, Gemma E. Moran, David M. Blei, Loïc M. Roch, Alberto García-Durán, Mansoor Ani Najeeb, Margaret Zeile, Philip W. Nega, Zhi Li, Mina A. Kim, Emory M. Chan, Alexander J. Norquist, Sorelle Friedler, Joshua Schrier

Version 2 posted 20 July 2022

1,009

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3

Citations

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

1,630

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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

1,030

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1

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Refine Search

8 results in Loïc Roch in Authors: Loïc Roch

Data-science driven autonomous process optimization

Accelerated Exploration of Heterogeneous CO2 Hydrogenation Catalysts by Bayesian Optimized High-throughput and Automated Experimentation.

A Bayesian Approach to Predict Solubility Parameters

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

Equipping data-driven experiment planning for Self-driving Laboratories with semantic memory: case studies of transfer learning in chemical reaction optimization

Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models

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

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

8 results in Authors: Loïc Roch