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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

670

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Theoretical and Computational Chemistry

Working Paper

DECIMER - Hand-drawn molecule images dataset

Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck, Kohulan Rajan

Version 1 posted 13 April 2022

272

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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

440

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Theoretical and Computational Chemistry

Working Paper

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

1,162

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1

Citations

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

2,001

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1

Citations

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

521

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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

250

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Theoretical and Computational Chemistry

Working Paper

A database of molecular properties integrated in the Materials Project

Evan Walter Clark Spotte-Smith, Orion Archer Cohen, Samuel Blau, Jason Munro, Ruoxi Yang, Rishabh Guha, Hetal Patel, Sudarshan Vijay, Patrick Huck, Ryan Kingsbury, Matthew Horton, Kristin Persson

Version 3 posted 04 October 2023

958

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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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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

736

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Refine Search

12 results in Dataset in Keywords: Dataset

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

DECIMER - Hand-drawn molecule images dataset

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

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

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

Docking-informed machine learning for kinome wide affinity prediction

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

A database of molecular properties integrated in the Materials Project

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

Ground truth explanation dataset for chemical property prediction on molecular graphs

12 results in Keywords: Dataset