App. A
Open software
Two small artefacts of the research programme — both maintained on GitHub.
Best Poster · IPDPS 24
ADSALA
Architecture & Data-Structure Aware Linear Algebra
A small library that watches matrix shapes, predicts the right thread count and dispatches BLAS calls accordingly. Drop-in for MKL or BLIS.
Stack
C++ · Python · BLIS · MKL
Coverage
BLAS Level 3 (GEMM, TRSM, SYMM, …)
Result
1.5–3.0× over default MKL
Honours
IPDPS 2024 Best Poster
Nat. Comm. 2026
NN-xTB
Neural-Network Extended Tight-Binding
A Hamiltonian-preserving augmentation of GFN2-xTB. NN-predicted parameter shifts thread through the SCF loop unchanged, so you keep analytic long-range limits and physical interpretability.
Backbone
GFN2-xTB · MACE-style descriptors
Benchmarks
GMTKN55 · rMD17 forces
Accuracy
WTMAD-2 ≈ 4 kcal/mol
Cost
within ~2× of bare xTB