James L. McDonagh

Publication Activity (10 Years)

Years Active: 2014-2023
Publications (10 Years): 6

Top Topics

Chemical Compounds

Energy Efficiency

Top Venues

J. Chem. Inf. Model.

Publications

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
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. J. Chem. Inf. Model. 63 (4) (2023)
James L. McDonagh, Benjamin H. Wunsch, Stamatia Zavitsanou, Alexander Harrison, Bruce Elmegreen, Stacey Gifford, Theodore van Kessel, Flaviu S. Cipcigan
Machine Guided Discovery of Novel Carbon Capture Solvents. CoRR (2023)
Vassilis Vassiliadis, Michael A. Johnston, James L. McDonagh
Fast, Transparent, and High-Fidelity Memoization Cache-Keys for Computational Workflows. SCC (2022)
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. J. Chem. Inf. Model. 59 (10) (2019)
Milos Puzovic, Vadim V. Elisseev, Kirk E. Jordan, James L. McDonagh, Alexander Harrison, Robert Sawko
Improving Performance and Energy Efficiency on OpenPower Systems Using Scalable Hardware-Software Co-design. ISC Workshops (2018)
James L. McDonagh, David S. Palmer, Tanja Van Mourik, John B. O. Mitchell
Are the Sublimation Thermodynamics of Organic Molecules Predictable? J. Chem. Inf. Model. 56 (11) (2016)
James L. McDonagh, Neetika Nath, Luna De Ferrari, Tanja Van Mourik, John B. O. Mitchell
Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. J. Chem. Inf. Model. 54 (3) (2014)