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Chemistry

Working Paper

Data-driven Reaction Template Fingerprints

Anubhab Chakraborty, Amol Thakkar, Alain C. Vaucher, Teodoro Laino

Version 1 posted 22 November 2022

475

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1

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Law

Working Paper

Saying NO To Biometrics

Guru Dev Teeluckdharry

Version 2 posted 11 January 2022

352

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Chemistry

Working Paper

VSFlow: an open-source ligand-based virtual screening tool

Sascha Jung, Helge Vatheuer, Paul Czodrowski

Version 1 posted 24 May 2022

1,200

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Chemistry

Working Paper

Reconstruction of lossless molecular representations, SMILES and SELFIES, from fingerprints

Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee

Version 2 posted 09 June 2022

1,587

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2

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Chemistry

Working Paper

Fast Substructure Search in Combinatorial Library Spaces

Thomas Liphardt, Thomas Sander

Version 1 posted 17 February 2023

729

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Chemistry

Working Paper

A Probabilistic Molecular Fingerprint for Big Data Settings

Daniel Probst, Jean-Louis Reymond

Version 1 posted 09 October 2018

1,145

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Chemistry

Working Paper

Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond

Kerrin Janssen, Jonny Proppe

Version 1 posted 16 December 2024

155

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Chemistry

Review

Molecular Similarity: Theory, Applications, and Perspectives

Kenneth Lopez Perez, Juan Avellaneda Tamayo, Lexin Chen, Edgar Lopez Lopez, K. Euridice Juarez Mercado, Jose Luis Medina Franco, Ramon Miranda-Quintana

Version 1 posted 24 November 2023

1,194

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Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,657

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Chemistry

Working Paper

Distributed Representation of Chemical Fragments

Suman Chakravarti

Version 1 posted 20 October 2017

899

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14 results in Fingerprints in Keywords: Fingerprints

Data-driven Reaction Template Fingerprints

Saying NO To Biometrics

VSFlow: an open-source ligand-based virtual screening tool

Reconstruction of lossless molecular representations, SMILES and SELFIES, from fingerprints

Fast Substructure Search in Combinatorial Library Spaces

A Probabilistic Molecular Fingerprint for Big Data Settings

Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond

Molecular Similarity: Theory, Applications, and Perspectives

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Distributed Representation of Chemical Fragments

14 results in Keywords: Fingerprints