bench: hyper-crest vs standard CREST DFT-rescored conformer benchmark#2

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bowen-zhang01 wants to merge 8 commits into

feat/hyperxtb-nnxtbfrom

feat/nnxtb-benchmark

Commits on Apr 17, 2026

bench: hyper-crest vs standard CREST DFT-rescored conformer benchmark
Bowen Zhang
committed

Commits on Apr 18, 2026

bench: add RESULTS.md — hyper-CREST wins 6/7 DFT-rescored conformers
Bowen Zhang
committed

Commits on Apr 20, 2026

fix(cmake): link libmace_cuda + cudart when hyper-mace has CUDA support
Bowen Zhang
committed
bench: add GMTKN55 MCONF single-point benchmark harness
Bowen Zhang
committed
bench: MCONF 52-conformer benchmark — hyper-CREST ρ=0.991 vs GFN2 ρ=0.791
Bowen Zhang
committed

Commits on Apr 21, 2026

bench(phase-3): from-SMILES sampling harness — stock vs hyper CREST iMTD-GC
Bowen Zhang
committed
bench(phase-3): add ensemble-overlap recall metrics
Bowen Zhang
committed

Commits on Apr 22, 2026

bench(phase-3/4): 27/27 hyper-CREST wins on from-SMILES sampling
Bowen Zhang
committed