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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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Theoretical and Computational Chemistry

Working Paper

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Dmitrij Rappoport, Alan Aspuru-Guzik

Version 1 posted 22 June 2018

1,374

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1

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Energy

Working Paper

Fast and Extensive Intercalation Chemistry in Wadsley-Roth Phase Based High-Capacity Electrodes

Miao Wang, Zhenpeng Yao, Qianqian Li, Yongfeng Hu, Jing Zhang, Jiujun Zhang, Yufeng Zhao, Alan Aspuru-Guzik

Version 1 posted 23 April 2020

1,049

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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

1,414

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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

689

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1

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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

987

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1

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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

1,267

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Catalysis

Working Paper

Fast Evaluation of the Adsorption Energy of Organic Molecules on Metals via Graph Neural Networks

Sergio Pablo-García, Santiago Morandi, Rodrigo Alejandro Vargas-Hernández, Kjell Jorner, Núria López, Alán Aspuru-Guzik

Version 1 posted 06 October 2022

595

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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

2,116

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Theoretical and Computational Chemistry

Working Paper

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

AkshatKumar Nigam, Robert Pollice, Mario Krenn, Gabriel dos Passos Gomes, Alan Aspuru-Guzik

Version 2 posted 07 January 2021

2,674

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Refine Search

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

A Bayesian Approach to Predict Solubility Parameters

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Fast and Extensive Intercalation Chemistry in Wadsley-Roth Phase Based High-Capacity Electrodes

Frank-van der Merwe Growth in Bilayer Graphene

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

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

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

Fast Evaluation of the Adsorption Energy of Organic Molecules on Metals via Graph Neural Networks

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

56 results in Authors: Alán Aspuru-Guzik