Machine Learning Parameters of Optimally Tuned Range-Separated Hybrid Functionals for Transition Metal Complexes per Xiang-Yang Liu (1408399)

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Relative BAT: An Automated Tool for Relative Binding Free Energy Calculations by the Separated Topologies Approach per Germano Heinzelmann (177901)

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Relative BAT: An Automated Tool for Relative Binding Free Energy Calculations by the Separated Topologies Approach per Germano Heinzelmann (177901)

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Performance comparison on the NEU-DET dataset. per Jun Huang (127297)

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Performances of different loss functions. per Jun Huang (127297)

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Details of the BFAM. per Jun Huang (127297)

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UniRepLknet architecture overview. per Jun Huang (127297)

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The Star Operation feature–dimension expansion coefficient . per Jun Huang (127297)

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Heatmap comparison. per Jun Huang (127297)

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Illustration of the adaptively spatial feature fusion mechanism. per Jun Huang (127297)

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Performance comparison on the solar heating tape surface defect dataset. per Jun Huang (127297)

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Performances of different loss functions. per Jun Huang (127297)

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Experimental environment configuration. per Jun Huang (127297)

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Model performance comparison. per Jun Huang (127297)

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Structure of the SAMF-YOLO model. per Jun Huang (127297)

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Comparison of YOLOv8n, YOLOv11n and SAMF-YOLO. per Jun Huang (127297)

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Data augmentation. per Jun Huang (127297)

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Network hyperparameters. per Jun Huang (127297)

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How to Construct Diabatic States for Energy and Charge Transfer with Subsystem Quantum ChemistryA Tutorial per Anton Rikus (18079008)

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Transfer Learning for Predictive Molecular Simulations: Data-Efficient Potential Energy Surfaces at CCSD(T) Accuracy per Silvan Käser (9261566)

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