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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

1,885

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1

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Theoretical and Computational Chemistry

Working Paper

A Molecular Computing Approach to Solving Optimization Problems via Programmable Microdroplet Arrays

Si Yue Guo, Pascal Friederich, Yudong Cao, Tony Wu, Christopher Forman, Douglas Mendoza, Matthias Degroote, Andrew Cavell, Veronica Krasecki, Riley Hickman, Abhishek Sharma, Leroy Cronin, Nathan Gianneschi, Randall Goldsmith, Alan Aspuru-Guzik

Version 1 posted 12 November 2019

1,411

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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

2,437

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Theoretical and Computational Chemistry

Working Paper

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

Citations

Energy

Working Paper

Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries

Zhenpeng Yao, Vinay I. Hegde, Alan Aspuru-Guzik, Christopher Wolverton

Version 1 posted 29 October 2018

1,493

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Analytical Chemistry

Working Paper

An affordable platform for automated synthesis and electrochemical characterization

Sergio Pablo-García, Ángel García, Gun Deniz Akkoc, Malcolm Sim, Yang Cao, Maxine Somers, Chance Hattrick, Naruki Yoshikawa, Dominik Dworschak, Han Hao, Alán Aspuru-Guzik

Version 1 posted 09 February 2024

1,125

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2

Citations

Energy

Working Paper

Beyond Molecular Structure: Critically Assessing Machine Learning for Designing Organic Photovoltaic Materials and Devices

Martin Seifrid, Stanley Lo, Dylan G. Choi, Gary Tom, My Linh Le, Kunyu Li, Rahul Sankar, Hoai-Thanh Vuong, Hiba Wakidi, Ahra Yi, Ziyue Zhu, Nora Schopp, Aaron Peng, Benjamin Luginbuhl, Thuc-Quyen Nguyen, Alán Aspuru-Guzik

Version 2 posted 01 April 2024

584

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Theoretical and Computational Chemistry

Review

In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back

Abdulrahman Aldossary, Jorge Arturo Campos-Gonzalez-Angulo, Sergio Pablo-Garcia, Shi Xuan Leong, Ella Miray Rajaonson, Luca Thiede, Gary Tom, Andrew Wang, Davide Avagliano, Alan Aspuru-Guzik

Version 2 posted 02 May 2024

2,357

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Theoretical and Computational Chemistry

Working Paper

DELFI: A computer oracle for recommending density functionals for excited states calculations

Davide Avagliano, Marta Skreta, Sebastian Arellano-Rubach, Alán Aspuru-Guzik

Version 2 posted 15 November 2023

1,174

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Organic Chemistry

Working Paper

Automated electrosynthesis reaction mining with multimodal large language models (MLLMs)

Shi Xuan Leong, Sergio Pablo-García, Zijian Zhang, Alán Aspuru-Guzik

Version 1 posted 11 July 2024

937

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1

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Refine Search

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

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

A Molecular Computing Approach to Solving Optimization Problems via Programmable Microdroplet Arrays

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Data-science driven autonomous process optimization

Discovery of Calcium-Metal Alloy Anodes for Reversible Ca-Ion Batteries

An affordable platform for automated synthesis and electrochemical characterization

Beyond Molecular Structure: Critically Assessing Machine Learning for Designing Organic Photovoltaic Materials and Devices

In silico chemical experiments in the Age of AI: From quantum chemistry to machine learning and back

DELFI: A computer oracle for recommending density functionals for excited states calculations

Automated electrosynthesis reaction mining with multimodal large language models (MLLMs)

62 results in Authors: Alàn Aspuru-Guzik