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21 results in Keywords: clustering

Clustering of Synthetic Routes Using Tree Edit Distance

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 December 2020

550

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1

Citations

by ChemRxiv

Identifying conformational isomers of organic molecules in solution via unsupervised clustering

Veselina Marinova, Laurence Dodd, Song-Jun Lee, Geoffrey P. F. Wood, Ivan Marziano, Matteo Salvalaglio

Version 3 posted 13 April 2021

752

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by ChemRxiv

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

211

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by ChemRxiv

Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 26 February 2021

514

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by ChemRxiv

Towards a cheminformatic design for quantum mechanical enzyme models: the case of catechol-O-methyltransferase

Thomas Summers, Qianyi Cheng, Manuel Palma, Diem-Trang Pham, Dudley Kelso III, Charles Edwin Webster, Nathan DeYonker

Version 2 posted 21 December 2020

537

Downloads

by ChemRxiv

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 June 2021

347

Downloads

by ChemRxiv

Computer Science

Can Jellyfish Dream? Conceptual Representations in Unsupervised Generative Learning

Version 1 posted 15 April 2021

204

Downloads

4

Citations

by Cambridge Open Engage

Hilbert-Curve Assisted Structure Embedding Method

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

Version 1 posted 28 February 2020

605

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by ChemRxiv

Big Data in Sports: Predictive Models for Basketball Player's Performance

Dae-Jin Lee, Garritt L. Page

Version 1 posted 13 June 2021

492

Downloads

2

Citations

Computer Science

Biologically Feasible Generative Neural Network Architecture with Effective Concept Learning Capacity

Version 1 posted 13 December 2021

72

Downloads

by Cambridge Open Engage