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Theoretical and Computational Chemistry

Working Paper

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

Stiv Llenga, Ganna Gryn'ova

Version 2 posted 29 May 2023

445

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Theoretical and Computational Chemistry

Working Paper

Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures

An Su, Chengwei Zhang, Yuanbin She, Yun-Fang Yang

Version 2 posted 11 October 2022

347

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1

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Analytical Chemistry

Working Paper

Molecular Fingerprints Optimization for Enhanced Predictive Modeling

Viktoriia Turkina, Melanie R.W. Messih, Etienne Kant, Jelle Gringhuis, Annemieke Petrignani, Garry Corthals, Jake W. O'Brien, Saer Samanipour

Version 1 posted 26 February 2024

558

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Theoretical and Computational Chemistry

Working Paper

Molecular Graph Transformer: Stepping Beyond ALIGNN Into Long-Range Interactions

Marco Anselmi, Greg Slabaugh, Rachel Crespo-Otero, Devis Di Tommaso

Version 1 posted 22 January 2024

373

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Organic Chemistry

Working Paper

Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons

Tomer Weiss, Alexandra Wahab, Alex M. Bronstein, Renana Gershoni-Poranne

Version 1 posted 25 May 2022

692

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3

Citations

Theoretical and Computational Chemistry

Review

Chemical Multiverse: An Expanded View of Chemical Space

José L. Medina-Franco, Ana L. Chávez-Hernández, Edgar López-López, Fernanda I. Saldívar-González

Version 1 posted 13 May 2022

561

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Organic Chemistry

Working Paper

Recent Advances in Stereochemistry Reveal Classification Shortcomings

Peter J. Canfield, Linda J. Govenlock, Jeffrey Reimers, Maxwell J. Crossley

Version 1 posted 18 June 2020

642

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1

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Polymer Science

Working Paper

Augmenting Polymer Datasets by Iterative Rearrangement

Stanley Lo, Martin Seifrid, Théophile Gaudin, Alán Aspuru-Guzik

Version 1 posted 30 November 2022

603

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Theoretical and Computational Chemistry

Working Paper

Making the InChI FAIR and sustainable by moving to open-source on GitHub

Sonja Herres-Pawlis, Gerd Blanke, Jan Brammer, Djordje Baljozovic, Nauman Khan, Frank Lange, Felix Bänsch, Ulrich Schatzschneider, Richard Hartshorn, Clare Tovee

Version 2 posted 31 July 2024

207

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Chemical Education

Working Paper

Art Driven by Visual Representations of Chemical Space

Daniela Gaytán-Hernández, Ana L. Chávez-Hernández, Edgar López-López, Jazmín Miranda-Salas, Fernanda I. Saldívar-González, José L. Medina-Franco

Version 1 posted 27 June 2023

471

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1

Citations

Refine Search

10 results in Molecular Representation in Keywords: Molecular Representation

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures

Molecular Fingerprints Optimization for Enhanced Predictive Modeling

Molecular Graph Transformer: Stepping Beyond ALIGNN Into Long-Range Interactions

Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons

Chemical Multiverse: An Expanded View of Chemical Space

Recent Advances in Stereochemistry Reveal Classification Shortcomings

Augmenting Polymer Datasets by Iterative Rearrangement

Making the InChI FAIR and sustainable by moving to open-source on GitHub

Art Driven by Visual Representations of Chemical Space

10 results in Keywords: Molecular Representation