Protein
- Enhanced diffusion sampling: pushing generative protein dynamics models to rare events and free energy calculation.
Enhanced sampling
- In theory, MD can be accelerated infinitely. In practice, it depends on finding the right CVs: multitask collective variable learning.
ML force fields
- Equivariance: NequIP, Allegro, Vivace.
- Active learning: FLARE, IDEAL, MatterSim.
- SimPoly: first fully in-silico pipeline from quantum to bulk polymer properties.
Catalysis
- Dilute alloy catalysis review: from synthesis to active sites.
- Haber-Bosch on iridium nanoparticles, simulated with IDEAL.
Defects in oxides
- Thesis: impact of extended defects on ion diffusion and reactivity in binary oxides.
- 0D: Cu point defect chemistry in CeO₂.
- 1D: dislocations in CeO₂, SrTiO₃.
- 2D: CeO₂/Y₂O₃ interfaces, perovskite oxide surfaces.