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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

862

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1

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Theoretical and Computational Chemistry

Working Paper

AABBA: Atom–Atom Bond–Bond Bond–Atom Graph Kernel for Machine Learning on Molecules and Materials

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

Version 1 posted 05 September 2023

310

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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

212

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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

231

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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

591

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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

204

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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

3,711

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1

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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

290

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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

131

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Theoretical and Computational Chemistry

Working Paper

Building Block-Based Binding Predictions for DNA-Encoded Libraries

Chris Zhang, Mary Pitman, Anjali Dixit, Sumudu Leelananda, Henri Palacci, Meghan Lawler, Svetlana Belyanskaya, LaShadric Grady, Joe Franklin, Nicolas Tilmans, David Mobley

Version 1 posted 17 April 2023

1,643

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10 results in Dimensionality Reduction in Keywords: Dimensionality Reduction

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

AABBA: Atom–Atom Bond–Bond Bond–Atom Graph Kernel for Machine Learning on Molecules and Materials

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

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

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

Visualizing the residue interaction landscape of proteins by temporal network embedding

ChemPlot, a Python library for chemical space visualization

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

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

Building Block-Based Binding Predictions for DNA-Encoded Libraries

10 results in Keywords: Dimensionality Reduction