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cs.CE2026
Endowing Molecular Language with Geometry Perception via Modality Compensation for High-Throughput Quantum Hamiltonian Prediction
Zhenzhong Wang, Yongjie Hou, Chenggong Huang +3
The quantum Hamiltonian is a fundamental property that governs a molecule's electronic structure and behavior, and its calculation and prediction are paramount in computational che…
cs.CE2024★ 9 cited
Crystalline Material Discovery in the Era of Artificial Intelligence
Zhenzhong Wang, Haowei Hua, Wanyu Lin +2
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy…