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Theoretical and Computational Chemistry

Working Paper

A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields

Riccardo Capelli, Andrea Gardin, Charly Empereur-mot, Giovanni Doni, Giovanni M. Pavan

Version 3 posted 23 March 2021

627

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Theoretical and Computational Chemistry

Working Paper

Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis

Jiawei Peng, Yu Xie, Deping Hu, Zhenggang Lan

Version 1 posted 07 December 2020

267

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Biological and Medicinal Chemistry

Working Paper

ChemPlot, a Python library for chemical space visualization

Murat Cihan Sorkun, Dajt Mullaj, J. M. Vianney A. Koelman, Süleyman Er

Version 2 posted 03 February 2022

4,017

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Visualizing the residue interaction landscape of proteins by temporal network embedding

Leon Franke, Christine Peter

Version 1 posted 06 December 2022

252

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Theoretical and Computational Chemistry

Working Paper

Low Dimensional Representations along Intrinsic Reaction Coordinates and Molecular Dynamics Trajectories Using Interatomic Distance Matrices

Stephanie Hare, Lars Bratholm, David Glowacki, Barry Carpenter

Version 2 posted 05 June 2019

880

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1

Citations

Theoretical and Computational Chemistry

Working Paper

The Principal Component Analysis of the Ring Deformation in the Nonadiabatic Surface Hopping Dynamics

Yifei Zhu, Jiawei Peng, Xu Kang, Chao Xu, Zhenggang Lan

Version 1 posted 29 June 2022

184

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Theoretical and Computational Chemistry

Working Paper

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

Anita Rácz, Levente Mihalovits, Dávid Bajusz, Károly Héberger, Ramon Miranda-Quintana

Version 1 posted 01 April 2022

239

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Theoretical and Computational Chemistry

Working Paper

The AABBA Graph Kernel: Atom–Atom, Bond–Bond, and Bond–Atom Autocorrelations for Machine Learning

Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, David Balcells

Version 2 posted 02 September 2024

597

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Analytical Chemistry

Working Paper

Is Unsupervised Dimensionality Reduction Sufficient to Decode the Complexities of Electrochemical Impedance Spectra?

Aleksei Makogon, Frédéric Kanoufi, Viacheslav SHKIRSKIY

Version 2 posted 10 January 2024

478

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Theoretical and Computational Chemistry

Working Paper

From High Dimensions to Human Comprehension: Exploring Dimensionality Reduction for Chemical Space Visualization

Alexey Orlov, Tagir Akhmetshin, Dragos Horvath, Gilles Marcou, Alexandre Varnek

Version 1 posted 16 August 2024

294

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11 results in Dimensionality reduction in Keywords: Dimensionality reduction

A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields

Analysis of the Bath Motion in the MM-SQC Dynamics Using Unsupervised Machine Learning Dimensionality Reduction Approaches: Principal Component Analysis

ChemPlot, a Python library for chemical space visualization

Visualizing the residue interaction landscape of proteins by temporal network embedding

Low Dimensional Representations along Intrinsic Reaction Coordinates and Molecular Dynamics Trajectories Using Interatomic Distance Matrices

The Principal Component Analysis of the Ring Deformation in the Nonadiabatic Surface Hopping Dynamics

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

The AABBA Graph Kernel: Atom–Atom, Bond–Bond, and Bond–Atom Autocorrelations for Machine Learning

Is Unsupervised Dimensionality Reduction Sufficient to Decode the Complexities of Electrochemical Impedance Spectra?

From High Dimensions to Human Comprehension: Exploring Dimensionality Reduction for Chemical Space Visualization

11 results in Keywords: Dimensionality reduction