Artificial Intelligence for Materials Science group

Minimal implementation of graph attention student model architecture

A collection of agent skills for computational chemistry, materials science, and AI research

Reproducibility artifact (Code Ocean capsule) for 'Hyper-Dimensional Fingerprints as Molecular Representations' (arXiv:2604.27810)

Active learning workflow with data and task parallelism through MPI

Student exercise notebooks for ML4Nat course (auto-published on schedule)

Encoding Graphs with a Hyperdimensional Computing (HDC) Message Passing Scheme

Authenticated SSH tunnels + session-scoped compute-budget guard for HPC clusters, as a CLI for coding agents.

Predicting the future of materials science with AI.

Repository containing the code of our ICML 2026 paper "Efficient Training of Boltzmann Generators Using Off-Policy Log-Dispersion Regularization"