Thomas M. Whitehead

According to our database, Thomas M. Whitehead authored at least 9 papers between 2019 and 2026.

Collaborative distances:

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

2026

Comparing massively-multitask regression algorithms for drug discovery.

Eric J. Martin, Xiang-Wei Zhu, Patrick Riley, Steven Kearnes, Ekaterina A. Sosnina, Li Tian, Chi-Ming Che, Zijian Wang, Ying Wei, Thomas M. Whitehead, Gareth John Conduit, Matthew D. Segall

J. Comput. Aided Mol. Des., December, 2026

Talk Freely, Execute Strictly: Schema-Gated Agentic AI for Flexible and Reproducible Scientific Workflows.

Joel Strickland, Arjun Vijeta, Chris Moores, Oliwia Bodek, Bogdan Nenchev, Thomas M. Whitehead, Charles Phillips, Karl Tassenberg, Gareth John Conduit, Ben Pellegrini

CoRR, March, 2026

2025

Beyond What's Normal: Bimodal and Heaviside Alternatives to Gaussian Process Regression.

Thomas M. Whitehead

Mach. Learn., December, 2025

2024

Quantifying the Benefits of Imputation over QSAR Methods in Toxicology Data Modeling.

Thomas M. Whitehead, Joel Strickland, Gareth John Conduit, Alexandre Borrel, Daniel Mucs, Irene Baskerville-Abraham

J. Chem. Inf. Model., 2024

Modelling the nicotine pharmacokinetic profile for e-cigarettes using real time monitoring of consumers' physiological measurements and mouth level exposure.

Krishna Prasad, Allen Griffiths, Kavya Agrawal, Michael McEwan, Flavio Macci, Marco Ghisoni, Matthew Stopher, Matthew Napleton, Joel Strickland, David Keating, Thomas M. Whitehead, Gareth John Conduit, Stacey Murray, Lauren Edward

BioData Min., 2024

2021

Imputation of sensory properties using deep learning.

Samar Mahmoud, Benedict W. J. Irwin, Dmitriy Chekmarev, Shyam Vyas, Jeff Kattas, Thomas M. Whitehead, Tamsin Mansley, Jack Bikker, Gareth John Conduit, Matthew D. Segall

J. Comput. Aided Mol. Des., 2021

Hyperparameter-free Regularization by Sampling from an Infinite Space of Neural Networks.

Thomas M. Whitehead

Int. J. Artif. Intell. Tools, 2021

2020

Practical Applications of Deep Learning To Impute Heterogeneous Drug Discovery Data.

Benedict W. J. Irwin, Julian R. Levell, Thomas M. Whitehead, Matthew D. Segall, Gareth John Conduit

J. Chem. Inf. Model., 2020

2019

Imputation of Assay Bioactivity Data Using Deep Learning.

Thomas M. Whitehead, Benedict W. J. Irwin, Peter A. Hunt, Matthew D. Segall, Gareth John Conduit

J. Chem. Inf. Model., 2019