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Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

Evan Walter Clark Spotte-Smith, Samuel Blau, Xiaowei Xie, Hetal Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, Kristin Persson

Version 3 posted 21 May 2021

1,174

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Ground truth explanation dataset for chemical property prediction on molecular graphs

Eugen Hruska, Liang Zhao, Fang Liu

Version 2 posted 14 December 2022

740

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Energy

Working Paper

Dataset of Standard Tests of Nafion 112 Membrane and Membrane Electrode Assembly (MEA) Activation Tests of Proton Exchange Membrane (PEM) Fuel Cell

Sarmin Hamidi, Sepand Haghighi, Kasra Askari

Version 1 posted 27 February 2020

2,015

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1

Citations

Organic Chemistry

Working Paper

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

Sabyasachi Chakraborty, Eduardo Mayo Yanes, Renana Gershoni-Poranne

Version 1 posted 06 May 2024

255

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Theoretical and Computational Chemistry

Working Paper

Docking-informed machine learning for kinome wide affinity prediction

Jordy Schifferstein, Andrius Bernatavicius, Antonius P.A. Janssen

Version 1 posted 03 April 2024

542

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Theoretical and Computational Chemistry

Working Paper

A compound-target pairs dataset: differences between drugs, clinical candidates and other bioactive compounds

A. Lina Heinzke, Barbara Zdrazil, Paul D. Leeson, Robert J. Young, Axel Pahl, Herbert Waldmann, Andrew R. Leach

Version 2 posted 11 March 2024

605

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1

Citations

Theoretical and Computational Chemistry

Working Paper

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

David Balcells, Bastian Bjerkem Skjelstad

Version 1 posted 31 August 2020

673

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Chemical Engineering and Industrial Chemistry

Working Paper

Guidelines for Machine Learning Yield Prediction from Small-Size Literature Dataset

Jules Schleinitz, Maxime Langevin, Yanis Smail, Benjamin Wehnert, Laurence Grimaud, Rodolphe Vuilleumier

Version 2 posted 18 May 2022

1,167

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1

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Physical Chemistry

Review

An Imbalance in the Force: The Need for Standardised Benchmarks for Molecular Simulation

Kristian Kriz, Lisa Schmidt, Alfred Andersson, Marie-Madeleine Walz, David van der Spoel

Version 1 posted 27 September 2022

441

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Theoretical and Computational Chemistry

Working Paper

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò

Version 1 posted 14 November 2022

565

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12 results in Dataset in Keywords: Dataset

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

Ground truth explanation dataset for chemical property prediction on molecular graphs

Dataset of Standard Tests of Nafion 112 Membrane and Membrane Electrode Assembly (MEA) Activation Tests of Proton Exchange Membrane (PEM) Fuel Cell

Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

Docking-informed machine learning for kinome wide affinity prediction

A compound-target pairs dataset: differences between drugs, clinical candidates and other bioactive compounds

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

Guidelines for Machine Learning Yield Prediction from Small-Size Literature Dataset

An Imbalance in the Force: The Need for Standardised Benchmarks for Molecular Simulation

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

12 results in Keywords: Dataset