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General Science

Working Paper

Equipartition and Geometry of Generative Representations

Serge Dolgikh

Version 1 posted 08 August 2022

57

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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

569

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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

1,913

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Computer Science

Working Paper

Can Jellyfish Dream? Conceptual Representations in Unsupervised Generative Learning

Serge Dolgikh

Version 1 posted 15 April 2021

279

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4

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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

527

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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

26,864

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157

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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

1,297

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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

1,763

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Computer Science

Working Paper

Biologically Feasible Generative Neural Network Architecture with Effective Concept Learning Capacity

Serge Dolgikh

Version 1 posted 13 December 2021

121

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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

687

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Refine Search

15 results in Representation Learning in Keywords: Representation Learning

Equipartition and Geometry of Generative Representations

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

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

Can Jellyfish Dream? Conceptual Representations in Unsupervised Generative Learning

Materials Representation and Transfer Learning for Multi-Property Prediction

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

Neuraldecipher - Reverse-Engineering ECFP Fingerprints to Their Molecular Structures

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

Biologically Feasible Generative Neural Network Architecture with Effective Concept Learning Capacity

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

15 results in Keywords: Representation Learning