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20232026
most citedChemical Environment Adaptive Learning for Optical Band Gap Prediction of Doped Graphitic Carbon Nitride Nanosheets

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physics.chem-ph2026

cuSOAP: a GPU-accelerated Generator of Smooth Overlap of Atomic Positions Descriptor

Hongyu Yan, Yuqing Xia, Yong Wei +2

The Smooth Overlap of Atomic Positions (SOAP) descriptor is one of the most widely adopted representations of atomic environments in molecular machine learning, but the cost of eva…