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4 results in Keywords: data sets

Theoretical and Computational Chemistry

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Version 1 posted 12 January 2022

453

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Theoretical and Computational Chemistry

TMtopo Dataset — Quantum Geometries and Density Topology for 1.1k Transition Metal Complexes

Filipe Teixeira, Edgar Silva-Santos, M. Natália D. S. Cordeiro

Version 1 posted 25 February 2021

283

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Theoretical and Computational Chemistry

Molecular Transformer-aided Biocatalysed Synthesis Planning

Daniel Probst, Matteo Manica, Yves Gaëtan Nana Teukam, Alessandro Castrogiovanni, Federico Paratore, Teodoro Laino

Version 1 posted 24 May 2021

983

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4

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Theoretical and Computational Chemistry

Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes

Ilia Kevlishvili, Roland St. Michel, Aaron Garrison, Jacob Toney, Husain Adamji, Haojun Jia, Heather Kulik

Version 1 posted 06 May 2024

219

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