Research
Three lines organise the programme. Numerical algorithms and reusable scientific software. Leidarljos, on memory, provenance, and coordination in AI systems. Portable software and measured use of HPC resources. Chemistry, biology, and earth sciences are where those methods get checked. Each thread below connects papers, code, and writing.
leidarljos
Leidarljos
Persistent memory, provenance, and coordination for AI tools
transition-state
Transition State Methods
NEB, dimer methods, and path visualization for reaction pathways
bayesian-stats
Bayesian Statistical Methods
Hierarchical models, marker evidence, and uncertainty quantification
gp-acceleration
GP-Accelerated Saddle Point Searches
Surrogate energy surfaces via Gaussian process regression for 10x fewer force evaluations
sci-sw-interop
Scientific Software Interoperability
Cross-language bindings, build systems, and packaging for computational science codes
ml-atomistic
Machine Learning Interoperability for Molecular Science
Foundational libraries enabling ML models and simulation engines to communicate
molecular-sim
Molecular Simulation and Structural Analysis
Ice nucleation, self-propelled particles, lava flows, and tools for trajectory analysis
reproducible-hpc
Reproducible Scientific Computing
Nix, pixi, spack, and workflow tools for HPC environments
ultrafast
Ultrafast Spectroscopy and Pulse Shaping
Femtosecond lasers for spectroscopy, quantum gates, and machine-learned pulse optimization