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Theoretical and Computational Chemistry

Working Paper

Are we fitting data or noise? Analysing the predictive power of commonly used datasets in drug-, materials-, and molecular-discovery.

Daniel Crusius, Flaviu Cipcigan, Philip Biggin

Version 1 posted 08 May 2024

329

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Theoretical and Computational Chemistry

Working Paper

The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data

Daniel Smith, Doaa Altarawy, Lori Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Thomas Crawford

Version 1 posted 05 March 2020

1,285

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Energy

Working Paper

Experimental Dataset of Electrochemical Efficiency of a Direct Borohydride Fuel Cell (DBFC) with Pd/C, Pt/C and Pd Decorated Ni–Co/rGO Anode Catalysts

Sarmin Hamidi, Sadra Sabouri, Sepand Haghighi, Kasra Askari

Version 1 posted 23 April 2020

627

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Earth, Space, and Environmental Chemistry

Review

CHEMICAL SPACE ANALYSIS AND PROPERTY PREDICTION FOR CARBON CAPTURE AMINE MOLECULES

James McDonagh, Stamatia Zavitsanou, Alexander Harrison, Dimitry Zubarev, Benjamin Wunsch, Theordore van Kessel, Flaviu Cipcigan

Version 2 posted 18 May 2023

886

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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

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

What Can Digitization Do For Formulated Product Innovation and Development

James McDonagh, William Swope, Richard L. Anderson, Michael Johnston, David J. Bray

Version 2 posted 03 February 2020

980

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Materials Chemistry

Working Paper

Connecting lab experiments with computer experiments: Making "routine" simulations routine

Kevin Maik Jablonka, Michaël Zasso, Luc Patiny, Nicola Marzari, Giovanni Pizzi, Berend Smit, Aliaksandr V. Yakutovich

Version 2 posted 04 August 2021

971

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3

Citations

Analytical Chemistry

Working Paper

SPCal - An open source, easy-to-use processing platform for ICP-TOFMS based single event data

Thomas Lockwood, Lukas Schlatt, David Clases

Version 1 posted 03 July 2024

193

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Theoretical and Computational Chemistry

Working Paper

Transferable diversity – a data-driven representation of chemical space

Tim Gould, Bun Chang, Stephen Dale, Stefan Vuckovic

Version 3 posted 29 April 2024

678

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10 results in data in Keywords: data

Are we fitting data or noise? Analysing the predictive power of commonly used datasets in drug-, materials-, and molecular-discovery.

The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data

Experimental Dataset of Electrochemical Efficiency of a Direct Borohydride Fuel Cell (DBFC) with Pd/C, Pt/C and Pd Decorated Ni–Co/rGO Anode Catalysts

CHEMICAL SPACE ANALYSIS AND PROPERTY PREDICTION FOR CARBON CAPTURE AMINE MOLECULES

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

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

What Can Digitization Do For Formulated Product Innovation and Development

Connecting lab experiments with computer experiments: Making "routine" simulations routine

SPCal - An open source, easy-to-use processing platform for ICP-TOFMS based single event data

Transferable diversity – a data-driven representation of chemical space

10 results in Keywords: data