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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

212

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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

319

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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

177

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Materials Science

Working Paper

Predicting Poisson's Ratio: A Study of Semi-supervised Anomaly Detection and Supervised Approaches

Raheel Hammad, Sownyak Mondal

Version 2 posted 25 September 2023

262

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Theoretical and Computational Chemistry

Working Paper

Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real world data

Dev Punjabi, Yu-Chieh Huang, Laura Holzhauer, Pierre Tremouilhac, Pascal Friederich, Nicole Jung, Stefan Bräse

Version 1 posted 16 August 2024

131

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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

2,677

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10

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Materials Science

Working Paper

Evaluating Generalized Feature Importance via Performance Assessment of Machine Learning Models for Predicting Elastic Properties of Materials

Suvo Banik, Karthik Balasubramanian, Sukriti Manna, Sybil Derrible, Subramanian Sankaranarayananan

Version 2 posted 26 June 2023

569

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1

Citations

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

2,099

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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

1,923

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Theoretical and Computational Chemistry

Review

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Akshay Krishna Ammothum Kandy, Kevin Rossi, Alexis Raulin-Foissac, Ga ́etan Laurens, Julien Lam

Version 3 posted 21 April 2023

492

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15 results in machine learning in Keywords: machine learning

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

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

Predicting Poisson's Ratio: A Study of Semi-supervised Anomaly Detection and Supervised Approaches

Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real world data

Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation

Evaluating Generalized Feature Importance via Performance Assessment of Machine Learning Models for Predicting Elastic Properties of Materials

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

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

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

15 results in Keywords: machine learning