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Theoretical and Computational Chemistry

Working Paper

Spectro: A multi-modal approach for molecule elucidation using IR and NMR data

Edwin Chacko, Rudra Sondhi, Arnav Praveen, Kylie L. Luska, Rodrigo Alejandro Vargas Hernandez

Version 1 posted 06 November 2024

114

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Theoretical and Computational Chemistry

Working Paper

Fuzz testing molecular representation using deep variational anomaly generation

Victor H. R. Nogueira, Rishabh Sharma, Rafael V. C. Guido, Michael J. Keiser

Version 1 posted 11 July 2024

141

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Theoretical and Computational Chemistry

Working Paper

Embedded machine-readable molecular representation for more resource-efficient deep learning applications

Emilio Nuñez-Andrade, Isaac Vidal-Daza, James Ryan, Rafael Gomez-Bombarelli, Francisco J. Martin-Martinez

Version 1 posted 07 August 2024

280

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Theoretical and Computational 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

1,499

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

Version 4 posted 29 October 2021

807

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Theoretical and Computational Chemistry

Working Paper

Model agnostic generation of counterfactual explanations for molecules

Geemi P Wellawatte, Aditi Seshadri, Andrew D White

Version 2 posted 06 September 2021

2,499

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies

Mohamed Abd Elaleem

Version 2 posted 13 October 2022

476

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Theoretical and Computational Chemistry

Working Paper

Performance of chemical structure string representations for chemical image recognition using transformers

Kohulan Rajan, Christoph Steinbeck, Achim Zielesny

Version 2 posted 22 October 2021

952

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8 results in SELFIES in Keywords: SELFIES

Spectro: A multi-modal approach for molecule elucidation using IR and NMR data

Fuzz testing molecular representation using deep variational anomaly generation

Embedded machine-readable molecular representation for more resource-efficient deep learning applications

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

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Model agnostic generation of counterfactual explanations for molecules

Src kinase app: valid inhibitor generation and prediction with explanation using predictive model and selfies

Performance of chemical structure string representations for chemical image recognition using transformers

8 results in Keywords: SELFIES