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Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy.

Journal of chemical theory and computation
Computational capabilities are rapidly increasing, primarily because of the availability of GPU-based architectures. This creates unprecedented simulative possibilities for the systematic and robust computation of thermodynamic observables, including...

Machine Learning-Assisted Chemical Tongues Based on Dual-channel Inclusion Complexes for Rapid Identification of Nonsteroidal Anti-inflammatory Drugs in Food.

ACS sensors
The improper application of nonsteroidal anti-inflammatory drugs (NSAIDs) presents significant health hazards via vector food contamination. A critical limitation of these traditional existing approaches is their inability to concurrently discern and...