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Chemistry

Working Paper

Clustering of Synthetic Routes Using Tree Edit Distance

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 December 2020

646

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1

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Chemistry

Working Paper

Towards uncoding hepatotoxicity of approved drugs through navigation of multiverse and consensus chemical spaces

Edgar López-López, José L. Medina-Franco

Version 1 posted 18 October 2022

168

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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

2,012

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Chemistry

Working Paper

Correlation Clustering Imaging: A method for Functional Mapping of Semiconductor materials and photovoltaic devices in operando

Boris Louis, Sudipta Seth, Qingzhi An, Ran Ji, Yana Vaynzof, Johan Hofkens, Ivan Scheblykin

Version 1 posted 08 March 2024

294

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Chemistry

Working Paper

iSIM: Instant Similarity

Kenneth Lopez Perez, Taewon Kim, Ramon Miranda-Quintana

Version 1 posted 17 November 2023

1,155

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1

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Chemistry

Working Paper

Dedenser: a Python command line tool for clustering and downsampling chemical libraries

Armen G. Beck, Jonathan Fine, Yu-hong Lam, Edward C. Sherer, Erik L. Regalado, Pankaj Aggarwal

Version 1 posted 21 October 2024

294

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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

231

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4

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Chemistry

Working Paper

Hilbert-Curve Assisted Structure Embedding Method

Gergely Zahoranszky-Kohalmi, Kanny K. Wan, Alexander G. Godfrey

Version 1 posted 28 February 2020

706

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Chemistry

Working Paper

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 June 2021

384

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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

245

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25 results in clustering in Keywords: clustering

Clustering of Synthetic Routes Using Tree Edit Distance

Towards uncoding hepatotoxicity of approved drugs through navigation of multiverse and consensus chemical spaces

Building Block-Based Binding Predictions for DNA-Encoded Libraries

Correlation Clustering Imaging: A method for Functional Mapping of Semiconductor materials and photovoltaic devices in operando

iSIM: Instant Similarity

Dedenser: a Python command line tool for clustering and downsampling chemical libraries

Can Jellyfish Dream? Conceptual Representations in Unsupervised Generative Learning

Hilbert-Curve Assisted Structure Embedding Method

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

25 results in Keywords: clustering