Chemistry | Materials Science Unraveling Oxidation Behaviors of MXenes in Aqueous Systems by Active Learning Potential Molecular Dynamics Simulation. June 14, 2023
Chemistry | Process Monitoring VAE-Based Interpretable Latent Variable Model for Process Monitoring. June 13, 2023
Chemistry | Physics Rapid Prediction of a Liquid Structure from a Single Molecular Configuration Using Deep Learning. June 12, 2023
Chemistry Parametrically Managed Activation Function for Fitting a Neural Network Potential with Physical Behavior Enforced by a Low-Dimensional Potential. June 12, 2023
Chemistry | Materials Science Machine learning assisted interpretation of 2D solid-state nuclear magnetic resonance spectra. June 11, 2023
Chemistry | Material Science | Physics Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations. June 9, 2023
Chemistry | Engineering | Physics Physics-Informed Neural Networks with Group Contribution Methods. June 9, 2023
Chemistry | Neuroscience | Spectroscopy Evaluating different deep learning models for efficient extraction of Raman signals from CARS spectra. June 8, 2023
Chemistry | Machine Learning | Materials Science Predicting band gaps of MOFs on small data by deep transfer learning with data augmentation strategies. June 8, 2023
Chemistry | Pharmacology Design of Nurr1 Agonists Fragment-Augmented Generative Deep Learning in Low-Data Regime. May 31, 2023
Bioinformatics | Chemistry | Drug Discovery Molecule generation using transformers and policy gradient reinforcement learning. May 31, 2023