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Theoretical and Computational Chemistry

Working Paper

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Robin Winter, Floriane Montanari, Frank Noé, Djork-Arné Clevert

Version 1 posted 30 July 2018

1,597

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Theoretical and Computational Chemistry

Working Paper

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures

Tuan Le, Robin Winter, Frank Noé, Djork-Arné Clevert

Version 2 posted 18 May 2020

1,165

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Biological and Medicinal Chemistry

Review

Protein Representations: Encoding Biological Information for Machine Learning in Biocatalysis

David Harding-Larsen, Jonathan Funk, Niklas Gesmar Madsen, Hani Gharabli, Carlos G. Acevedo-Rocha, Stanislav Mazurenko, Ditte Hededam Welner

Version 1 posted 03 April 2024

681

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

Peter B. R. Hartog, Fabian Krüger, Samuel Genheden, Igor V. Tetko

Version 1 posted 03 January 2024

309

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Theoretical and Computational Chemistry

Working Paper

Materials Representation and Transfer Learning for Multi-Property Prediction

Shufeng Kong, Dan Guevarra, Carla P. Gomes, John Gregoire

Version 1 posted 24 May 2021

346

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Biological and Medicinal Chemistry

Working Paper

Network Representation Learning-Based Drug Mechanism Discovery and Anti-Inflammatory Response Against COVID-19

Wang Xiaoqi, Bin Xin, Zhijian Xu, Kenli LI, Fei Li, Wu Zhong, Weihong Tan, Shaoliang Peng

Version 3 posted 18 January 2021

1,444

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Theoretical and Computational Chemistry

Working Paper

Uni-Mol: A Universal 3D Molecular Representation Learning Framework

Gengmo Zhou, Zhifeng Gao, Qiankun Ding, Hang Zheng, Hongteng Xu, Zhewei Wei, Linfeng Zhang, Guolin Ke

Version 4 posted 07 March 2023

20,169

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52

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Analytical Chemistry

Working Paper

From Reverse Phase Chromatography to HILIC: Graph Transformers Power Method-Independent Machine Learning of Retention Times

Cailum Stienstra, Emir Nazdrajić, W. Scott Hopkins

Version 2 posted 17 October 2024

198

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8 results in Representation Learning in Keywords: Representation Learning

Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures

Protein Representations: Encoding Biological Information for Machine Learning in Biocatalysis

Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition

Materials Representation and Transfer Learning for Multi-Property Prediction

Network Representation Learning-Based Drug Mechanism Discovery and Anti-Inflammatory Response Against COVID-19

Uni-Mol: A Universal 3D Molecular Representation Learning Framework

From Reverse Phase Chromatography to HILIC: Graph Transformers Power Method-Independent Machine Learning of Retention Times

8 results in Keywords: Representation Learning