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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

1,802

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1

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Theoretical and Computational Chemistry

Working Paper

Accessing the Electronic Structure of Liquid Crystalline Semiconductors with Bottom-Up Electronic Coarse-Graining

Chun-I Wang, Charlie Maier, Nicholas Jackson

Version 1 posted 18 December 2023

169

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Materials Science

Working Paper

Assessing Molecular Doping Efficiency in Organic Semiconductors with Reactive Monte Carlo

Archana Verma, Nicholas Jackson

Version 1 posted 17 January 2024

122

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Organic Chemistry

Working Paper

Closed-Loop Transfer Enables AI to Yield Chemical Knowledge

Nicholas Angello, David Friday, Changhyun Hwang, Seungjoo Yi, Austin Cheng, Tiara Torres-Flores, Edward Jira, Wesley Wang, Alàn Aspuru-Guzik, Martin Burke, Charles Schroeder, Ying Diao, Nicholas Jackson

Version 1 posted 20 September 2023

1,041

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1

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Polymer Science

Working Paper

Fast and accurate modeling of thermoset fracture by active learning quantum-chemical bond scission

Zheng Yu, Nicholas Jackson

Version 1 posted 01 November 2023

209

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Theoretical and Computational Chemistry

Working Paper

Identifying Coarse-Grained Representations for Electronic Predictions

Chun-I Wang, Charlie Maier, Nicholas Jackson

Version 1 posted 27 April 2023

186

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Theoretical and Computational Chemistry

Working Paper

Electron and Ion Transport in Semi-Dilute Conjugated Polyelectrolytes: View from a Quantum-Mechanically Informed Coarse-Grained Model

David Friday, Nicholas Jackson

Version 1 posted 03 January 2023

227

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1

Citations

Polymer Science

Working Paper

Machine learning quantum-chemical bond scission in thermosets under extreme deformation

Zheng Yu, Nicholas Jackson

Version 1 posted 13 March 2023

185

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Inorganic Chemistry

Working Paper

Spatiotemporal Formation Kinetics of Polyelectrolyte Complex Micelles with Millisecond Resolution

Hao Wu, Jeffrey Ting, Boyuan Yu, Nicholas Jackson, Siqi Meng, Juan de Pablo, Matthew Tirrell

Version 2 posted 27 July 2020

974

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Theoretical and Computational Chemistry

Working Paper

Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes

David Friday, Nicholas Jackson

Version 1 posted 03 January 2022

277

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19 results in Nicholas Jackson in Authors: Nicholas Jackson

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

Accessing the Electronic Structure of Liquid Crystalline Semiconductors with Bottom-Up Electronic Coarse-Graining

Assessing Molecular Doping Efficiency in Organic Semiconductors with Reactive Monte Carlo

Closed-Loop Transfer Enables AI to Yield Chemical Knowledge

Fast and accurate modeling of thermoset fracture by active learning quantum-chemical bond scission

Identifying Coarse-Grained Representations for Electronic Predictions

Electron and Ion Transport in Semi-Dilute Conjugated Polyelectrolytes: View from a Quantum-Mechanically Informed Coarse-Grained Model

Machine learning quantum-chemical bond scission in thermosets under extreme deformation

Spatiotemporal Formation Kinetics of Polyelectrolyte Complex Micelles with Millisecond Resolution

Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes

19 results in Authors: Nicholas Jackson