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Theoretical and Computational Chemistry

Working Paper

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

Version 4 posted 12 October 2021

1,970

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Catalysis

Working Paper

Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation

Jessica Xu, Dipannita Kalyani, Thomas Struble, Spencer Dreher, Shane Krska, Stephen L. Buchwald, Klavs F. Jensen

Version 1 posted 19 September 2022

2,726

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10

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Theoretical and Computational Chemistry

Working Paper

Learning Intermolecular Electronic Coupling from a Molecular-Orbital-Pair-based Descriptor

Jingheng Deng, Shuming Bai

Version 1 posted 09 October 2023

187

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Physical Chemistry

Working Paper

Prediction of Toluene/Water Partition Coefficient in the SAMPL9 Blind Challenge: Assessment of Machine Learning and IEF-PCM/MST Continuum Solvation Models

William J. Zamora Ramírez, Antonio Viayna, Silvana Pinheiro, Carles Curutchet, Laia Bisbal, Rebeca Ruiz, Clara Ràfols, F. Javier Luque

Version 1 posted 30 March 2023

327

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Chemical Engineering and Industrial Chemistry

Working Paper

Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back

Brent Koscher, Richard B. Canty, Matthew A. McDonald, Kevin P. Greenman, Charles J. McGill, Camille L. Bilodeau, Wengong Jin, Haoyang Wu, Florence H. Vermeire, Brooke Jin, Travis Hart, Timothy Kulesza, Shih-Cheng Li, Tommi S. Jaakkola, Regina Barzilay, Rafael Gómez-Bombarelli, William H. Green, Klavs F Jensen

Version 1 posted 13 April 2023

2,539

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7

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Catalysis

Working Paper

Identifying the Active Site on ZnxCryOz for HC-O Bond Cleavage in Syn-gas Conversion

Jiawei Wu, Yulan Han, Menglei Jia, Jiayan Xu, Peijun Hu

Version 1 posted 05 April 2024

251

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Biological and Medicinal Chemistry

Working Paper

Baricitinib and tofacitinib off-target profile, with a focus on Alzheimer’s disease

Maria Luisa Faquetti, Laura Slappendel, Hélène Bigonne, Georg Aichinger, Francesca Grisoni, Petra Schneider, Gisbert Schneider, Andrea Burden, Shana Sturla

Version 1 posted 03 August 2023

339

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Theoretical and Computational Chemistry

Working Paper

Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics

Arif Ullah, Pavlo O. Dral

Version 2 posted 25 February 2022

515

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1

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Materials Science

Working Paper

Machine Learning of Atomic Dynamics and Statistical Surface Identities in Gold Nanoparticles

Daniele Rapetti, Massimo Delle Piane, Matteo Cioni, Daniela Polino, Riccardo Ferrando, Giovanni M. Pavan

Version 2 posted 04 November 2022

714

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Catalysis

Working Paper

Data-driven multi-objective optimization tactics for catalytic asymmetric reactions

Jordan Dotson, Lucy van Dijk, Jacob Timmerman, Samantha Grosslight, Richard Walroth, Kurt Püntener, Francis Gosselin, Kyle Mack, Matthew Sigman

Version 1 posted 24 June 2022

2,114

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16 results in Machine learning in Keywords: Machine learning

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation

Learning Intermolecular Electronic Coupling from a Molecular-Orbital-Pair-based Descriptor

Prediction of Toluene/Water Partition Coefficient in the SAMPL9 Blind Challenge: Assessment of Machine Learning and IEF-PCM/MST Continuum Solvation Models

Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back

Identifying the Active Site on ZnxCryOz for HC-O Bond Cleavage in Syn-gas Conversion

Baricitinib and tofacitinib off-target profile, with a focus on Alzheimer’s disease

Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics

Machine Learning of Atomic Dynamics and Statistical Surface Identities in Gold Nanoparticles

Data-driven multi-objective optimization tactics for catalytic asymmetric reactions

16 results in Keywords: Machine learning