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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

339

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1

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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

442

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1

Citations

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

343

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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

174

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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

501

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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

665

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3

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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

543

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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

434

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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

590

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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

623

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1

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Refine Search

10 results in Molecular Representation in Keywords: Molecular Representation

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

Art Driven by Visual Representations of Chemical Space

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

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

Molecular Fingerprints Optimization for Enhanced Predictive Modeling

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

Chemical Multiverse: An Expanded View of Chemical Space

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

Augmenting Polymer Datasets by Iterative Rearrangement

Recent Advances in Stereochemistry Reveal Classification Shortcomings

10 results in Keywords: Molecular Representation