Thomas Brettin

Strategic Program Manager, Argonne National Laboratory

Joined

May 2021

Names

Thomas Brettin (Preferred)

Emails

****@anl.gov (Confirmed)

Personal Links

Google Scholar

Career & Education History

Strategic Program Manager

Argonne National Laboratory (anl.gov)

2013 – Present

Advisors, Relations & Conflicts

No relations added

Expertise

No areas of expertise listed

Publications

Cross-HPO: Optimizing Neural Networks for Cancer Drug Response Using Hyperparameter Tuning on Multiple Pharmacogenomic Datasets
Rajeev Jain, Justin M Wozniak, Alexander Partin, Andreas Wilke, Yitan Zhu, Priyanka Vasanthakumari, Oleksandyr Narykov, Jamie Overbeek, Rylie Weaver, Chen Wang, Yuanhang Liu, M. Ryan Weil, Thomas Brettin, Rick L. Stevens
- OpenReview Archive Direct Upload
- Readers: Everyone
DrugImprover: Utilizing Reinforcement Learning for Multi-Objective Alignment in Drug Optimization
Xuefeng Liu, Songhao Jiang, Archit Vasan, Alexander Brace, Ozan Gokdemir, Thomas Brettin, Fangfang Xia, Ian Foster, Rick Stevens
- AI4D3 2023 Oral
- Readers: Everyone
Impact of Molecular Representations on Deep Learning Model Comparisons in Drug Response Predictions
Gihan Uthpala Panapitiya, Carter Knutson, Andrew D. McNaughton, Rajeev Jain, Justin Wozniak, Thomas Brettin, Rick L. Stevens, Neeraj Kumar
- Submitted to ICLR 2024
- Readers: Everyone
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery
Yulun Wu, Nicholas Choma, Andrew Deru Chen, Mikaela Cashman, Erica Teixeira Prates, Veronica G Melesse Vergara, Manesh B Shah, Austin Clyde, Thomas Brettin, Wibe Albert de Jong, Neeraj Kumar, Martha S Head, Rick L. Stevens, Peter Nugent, Daniel A Jacobson, James B Brown
- Published: 28 Jan 2022, Last Modified: 12 Oct 2025
- ICLR 2022 Poster
- Readers: Everyone
Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening
Austin Clyde, Thomas Brettin, Alexander Partin, Hyunseung Yoo, Yadu Babuji, Ben Blaiszik, Andre Merzky, Matteo Turilli, Shantenu Jhah, Arvind Ramanathan, Rick Stevens
- 08 Jun 2021 (modified: 26 May 2025)
- Submitted to NeurIPS 2021 Datasets and Benchmarks Track (Round 1)
- Readers: Everyone

Co-Authors

View all 46 co-authors

Thomas Brettin

Names

Emails

Personal Links

Career & Education History

Advisors, Relations & Conflicts

Expertise

Publications

Cross-HPO: Optimizing Neural Networks for Cancer Drug Response Using Hyperparameter Tuning on Multiple Pharmacogenomic Datasets

DrugImprover: Utilizing Reinforcement Learning for Multi-Objective Alignment in Drug Optimization

Impact of Molecular Representations on Deep Learning Model Comparisons in Drug Response Predictions

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening

Co-Authors