James L. McDonagh

According to our database, James L. McDonagh authored at least 7 papers between 2014 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

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.

Jonathan G. M. Conn, James W. Carter, Justin J. A. Conn, Vigneshwari Subramanian, Andrew Baxter, Ola Engkvist, Antonio Llinàs, Ekaterina Ratkova, Stephen D. Pickett, James L. McDonagh, David S. Palmer

J. Chem. Inf. Model., February, 2023

Machine Guided Discovery of Novel Carbon Capture Solvents.

James L. McDonagh, Benjamin H. Wunsch, Stamatia Zavitsanou, Alexander Harrison, Bruce Elmegreen, Stacey Gifford, Theodore van Kessel, Flaviu S. Cipcigan

CoRR, 2023

2022

Fast, Transparent, and High-Fidelity Memoization Cache-Keys for Computational Workflows.

Vassilis Vassiliadis, Michael A. Johnston, James L. McDonagh

Proceedings of the IEEE International Conference on Services Computing, 2022

2019

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields.

James L. McDonagh, Ardita Shkurti, David J. Bray, Richard L. Anderson, Edward O. Pyzer-Knapp

J. Chem. Inf. Model., 2019

2018

Improving Performance and Energy Efficiency on OpenPower Systems Using Scalable Hardware-Software Co-design.

Milos Puzovic, Vadim V. Elisseev, Kirk E. Jordan, James L. McDonagh, Alexander Harrison, Robert Sawko

Proceedings of the High Performance Computing, 2018

2016

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

James L. McDonagh, David S. Palmer, Tanja Van Mourik, John B. O. Mitchell

J. Chem. Inf. Model., 2016

2014

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.

James L. McDonagh, Neetika Nath, Luna De Ferrari, Tanja Van Mourik, John B. O. Mitchell

J. Chem. Inf. Model., 2014