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Theoretical and Computational Chemistry

Working Paper

A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks

RUIMIN MA, Yamil J. Colon, Tengfei Luo

Version 1 posted 16 April 2020

748

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Physical Chemistry

Working Paper

Exploring Diamond-Like Lattice Thermal Conductivity Crystals via Feature-Based Transfer Learning

Shenghong Ju, Ryo Yoshida, Chang Liu, Kenta Hongo, Terumasa Tadano, Junichiro Shiomi

Version 1 posted 20 September 2019

887

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Theoretical and Computational Chemistry

Working Paper

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Giorgio Pesciullesi, Philippe Schwaller, Teodoro Laino, Jean-Louis Reymond

Version 1 posted 05 March 2020

880

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Inductive Transfer Learning for Molecular Activity Prediction: Next-Gen QSAR Models with MolPMoFiT

Xinhao Li, Denis Fourches

Version 2 posted 30 March 2020

2,081

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Theoretical and Computational Chemistry

Working Paper

Hierarchical Transfer Learning: An Agile and Equitable Strategy for Machine-Learning Interatomic Models

Rebecca Lindsey, Awwal Oladipupo, Sorin Bastea, Bradley Steele, I-Feng William Kuo, Nir Goldman

Version 1 posted 22 May 2024

157

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Theoretical and Computational Chemistry

Working Paper

Meta-Learning Initializations for Low-Resource Drug Discovery

Cuong Q. Nguyen, Constantine Kreatsoulas, Kim M. Branson

Version 1 posted 16 March 2020

822

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3

Citations

Materials Chemistry

Working Paper

PMTransformer: Universal Transfer Learning and Cross-material Few-shot Learning in Porous Materials

Hyunsoo Park, Yeonghun Kang, Jihan Kim

Version 1 posted 27 April 2023

913

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Transfer learning for Heterocycle Synthesis Prediction

Ewa Wieczorek, Joshua W. Sin, Matthew T. O. Holland, Liam Wilbraham, Victor S. Perez, Anthony Bradley, Dominik Miketa, Paul E. Brennan, Fernanda Duarte

Version 1 posted 06 May 2024

514

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Theoretical and Computational Chemistry

Working Paper

Transfer learning based on atomic feature extraction for the prediction of experimental ¹³C chemical shifts

Žarko Ivković, Jesús Jover, Jeremy Harvey

Version 1 posted 20 June 2024

173

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Theoretical and Computational Chemistry

Review

Deep learning for low-data drug discovery: hurdles and opportunities

Derek van Tilborg, Helena Brinkmann, Emanuele Criscuolo, Luke Rossen, Rıza Özçelik, Francesca Grisoni

Version 1 posted 25 January 2024

1,303

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3

Citations

Refine Search

32 results in transfer learning in Keywords: transfer learning

A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks

Exploring Diamond-Like Lattice Thermal Conductivity Crystals via Feature-Based Transfer Learning

Carbohydrate Transformer: Predicting Regio- and Stereoselective Reactions Using Transfer Learning

Inductive Transfer Learning for Molecular Activity Prediction: Next-Gen QSAR Models with MolPMoFiT

Hierarchical Transfer Learning: An Agile and Equitable Strategy for Machine-Learning Interatomic Models

Meta-Learning Initializations for Low-Resource Drug Discovery

PMTransformer: Universal Transfer Learning and Cross-material Few-shot Learning in Porous Materials

Transfer learning for Heterocycle Synthesis Prediction

Transfer learning based on atomic feature extraction for the prediction of experimental ¹³C chemical shifts

Deep learning for low-data drug discovery: hurdles and opportunities

32 results in Keywords: transfer learning