Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
Introducing GPU acceleration into the Python-based simulations of chemistry framework
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
citation-role summary
background 1
citation-polarity summary
verdicts
UNVERDICTED 2roles
background 1polarities
unclear 1representative citing papers
FusionRCG uses liveness-aware graph orchestration, Cartesian-to-spherical fusion, and multi-tier kernels to cut intermediate data by up to 7.7x and deliver 3.09x SCF speedup on A100 GPUs.
citing papers explorer
-
Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
-
FusionRCG: Orchestrating Recursive Computation Graphs across GPU Memory Hierarchies
FusionRCG uses liveness-aware graph orchestration, Cartesian-to-spherical fusion, and multi-tier kernels to cut intermediate data by up to 7.7x and deliver 3.09x SCF speedup on A100 GPUs.