James L McDonagh

ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 9

Top Venues

Journal of chemical information and modeling

The journal of physical chemistry letters

The Journal of chemical physics

Journal of chemical theory and computation

IBM Research UK

University of St Andrews (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

IBM Research UK Nov 1o 2016

United Kingdom

Research Scientist

Education History

University of St Andrews Sep 27o 2010 - Sep 27o 2014

United Kingdom

PHD :: Computational Chemistry

Publications

Justinas Šlepavičius, Alessandro Patti, James L McDonagh, Carlos Avendaño
Application of machine-learning algorithms to predict the transport properties of Mie fluids. The Journal of chemical physics 159 (2) (2023)
Jonathan G M Conn, James W Carter, Justin J A Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L Ratkova, Stephen D Pickett, James L McDonagh, David S Palmer
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of chemical information and modeling 63 (4) (2023)
Jonathan G M Conn, James W Carter, Justin J A Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L Ratkova, Stephen D Pickett, James L McDonagh, David S Palmer
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of chemical information and modeling (2023)
Jonathan G M Conn, James W Carter, Justin J A Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L Ratkova, Stephen D Pickett, James L McDonagh, David S Palmer
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of chemical information and modeling 63 (4) (2023)
Jonathan G M Conn, James W Carter, Justin J A Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L Ratkova, Stephen D Pickett, James L McDonagh, David S Palmer
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of chemical information and modeling 63 (4) (2023)
Jonathan G M Conn, James W Carter, Justin J A Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinas, Ekaterina L Ratkova, Stephen D Pickett, James L McDonagh, David S Palmer
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of chemical information and modeling 63 (4) (2023)
James L McDonagh, Ardita Shkurti, David J Bray, Richard L Anderson, Edward O Pyzer-Knapp
Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields. Journal of chemical information and modeling 59 (10) (2019)
James L McDonagh, Arnaldo F Silva, Mark A Vincent, Paul L A Popelier
Quantifying Electron Correlation of the Chemical Bond. The journal of physical chemistry letters 8 (9) (2017)
James L McDonagh, Arnaldo F Silva, Mark A Vincent, Paul L A Popelier
Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms. Journal of chemical theory and computation 14 (1) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

James L McDonagh