More details are available on our group’s GitHub page.
packages
Software packages developed by the group.
| Year | Name | Description | Paper | Link |
|---|---|---|---|---|
| 2024 | QUESTS | Quick Uncertainty and Entropy via STructural Similarity | paper | |
| 2023 | mkite | Distributed computing platform for high-throughput materials simulation | paper |
analysis/reproducibility
Repositories containing data/instructions to reproduce the group’s papers.
| Year | Article Name | Paper | Link | Extra |
|---|---|---|---|---|
| 2025 | Maximizing Efficiency of Dataset Compression for Machine Learning Potentials With Information Theory | preprint | ||
| 2025 | Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory | paper | ||
| 2024 | Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models | paper | ||
| 2023 | Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances | paper | website | |
| 2023 | Data Efficiency and Extrapolation Trends in NNIPs | paper |
