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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

1,804

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 1 posted 12 August 2020

2,116

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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

1,948

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Organic Chemistry

Working Paper

A borindolizine platform for the design of fluorophores with tunable emissions

Andrei Yudin, Chirag Apte, Nicholas Heller, Adam Marr, Kjell Jorner, Alan Aspuru-Guzik

Version 1 posted 03 August 2022

665

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Organic Chemistry

Working Paper

Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method

Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik

Version 2 posted 08 February 2024

490

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1

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Materials Chemistry

Working Paper

Chemspyd: An Open-Source Python Interface for Chemspeed Robotic Chemistry and Materials Platforms

Martin Seifrid, Felix Strieth-Kalthoff, Mohammad Haddadnia, Tony Wu, Emre Alca, Leticia Bodo, Sebastian Arellano-Rubach, Naruki Yoshikawa, Marta Skreta, Rachel Keunen, Alán Aspuru-Guzik

Version 2 posted 20 February 2024

1,280

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Chemical Education

Review

Review of Low-cost Self-driving Laboratories: The "Frugal Twin" Concept

Stanley Lo, Sterling Baird, Joshua Schrier, Ben Blaiszik, Nessa Carson, Ian Foster, Andrés Aguilar-Granda, Sergei Kalinin, Benji Maruyama, Maria Politi, Helen Tran, Taylor Sparks, Alán Aspuru-Guzik

Version 2 posted 16 November 2023

1,121

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1

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Organic Chemistry

Working Paper

From Eyes to Cameras: Computer Vision for High-Throughput Liquid-Liquid Separation

Rama El-khawaldeh, Abhijoy Mandal, Naruki Yoshikawa, Wenyu Zhang, Ryan Corkery, Paloma Prieto, Alán Aspuru-Guzik, Kourosh Darvish, Jason Hein

Version 1 posted 05 March 2024

375

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Chemical Engineering and Industrial Chemistry

Working Paper

Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science

Riley Hickman, Priyansh Parakh, Austin Cheng, Qianxiang Ai, Joshua Schrier, Matteo Aldeghi, Alán Aspuru-Guzik

Version 1 posted 18 May 2023

990

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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

1,806

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1

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56 results in Alan Aspuru-Guzik in Authors: Alan Aspuru-Guzik

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

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

A Bayesian Approach to Predict Solubility Parameters

A borindolizine platform for the design of fluorophores with tunable emissions

Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method

Chemspyd: An Open-Source Python Interface for Chemspeed Robotic Chemistry and Materials Platforms

Review of Low-cost Self-driving Laboratories: The "Frugal Twin" Concept

From Eyes to Cameras: Computer Vision for High-Throughput Liquid-Liquid Separation

Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science

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

56 results in Authors: Alan Aspuru-Guzik