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Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence
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Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning
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Aggregation, Structure and Water Permeability of Membrane-Embedded Helical A Oligomers
Phys. Chem. Chem. Phys. 2024, 26(6), 5128–5140
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Deep Learning in Spectral Analysis: Modeling and Imaging
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Explainable graph neural networks with data augmentation for predicting pKa of C−H acids
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[523] Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao
Interpretable Perturbator for Variable Selection in near-infrared Spectral Analysis
J. Chem. Inf. Model. 2024, 64(7), 2508−2514
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Understanding the Reversible Binding of a Multichain Protein–Protein Complex through Free-Energy Calculations
J. Phys. Chem. B 2024, 128(15), 3598−3604
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Ice growth inhibition by poly(vinyl alcohol): Insights from near-infrared spectroscopy and molecular dynamics simulation
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