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.
Title resolution pending
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
citation-role summary
background 1
citation-polarity summary
years
2025 2verdicts
UNVERDICTED 2roles
background 1polarities
unclear 1representative citing papers
High-throughput xTB screening of 747 experimental TADF molecules identifies D-A-D architectures and 50-90° torsional angles as favorable for small ΔE_ST, plus 127 candidates meeting ΔE_ST < 0.1 eV and f > 0.1.
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.
-
Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules
High-throughput xTB screening of 747 experimental TADF molecules identifies D-A-D architectures and 50-90° torsional angles as favorable for small ΔE_ST, plus 127 candidates meeting ΔE_ST < 0.1 eV and f > 0.1.