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Machine-Learning Adaptivity, DFT-Level Accuracy, and Semi-Empirical Quantum-Chemistry Speed with Neural-Network Extended Tight-Binding
🤍
Yufan Xia
,
Joshua Soon
,
Albert Thie
+1 more
· 2025 ·
· added 2026-04-22
Yufan Xia
,
Joshua Soon
,
Albert Thie
,
Giuseppe Maria Junior Barca
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DOI:
10.26434/chemrxiv-2025-chlcc-v2
📋
density functional theory
machine learning
neural networks
quantum chemistry
semi empirical methods
tight binding
xtb
1