Chemistry | Materials Science | Predictive Modeling Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks. June 26, 2024
Computational Chemistry | Materials Science Machine-Learning-Based Interatomic Potentials for Group IIB to VIA Semiconductors: Toward a Universal Model. June 20, 2024
Chemistry | Material Science Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy. June 14, 2024
Chemistry | Computer Science Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks. June 6, 2024
Chemistry | Physics Accelerating Molecular Vibrational Spectra Simulations with a Physically Informed Deep Learning Model. June 3, 2024
Bioinformatics | Structural Biology Exploring the Conformational Ensembles of Protein-Protein Complex with Transformer-Based Generative Model. May 30, 2024
Machine Learning | Pharmacology Quantum-to-Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction. May 25, 2024
Biomedical Research | Quantum computing A Perspective on Protein Structure Prediction Using Quantum Computers. May 4, 2024
Bioinformatics | Biophysics | Computational Biology PeSTo-Carbs: Geometric Deep Learning for Prediction of Protein-Carbohydrate Binding Interfaces. April 11, 2024
Biochemistry | Chemistry | Molecular Biology Fragment-Based Deep Learning for Simultaneous Prediction of Polarizabilities and NMR Shieldings of Macromolecules and Their Aggregates. March 5, 2024
Other Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents. February 22, 2024
Other Multistate, Polarizable QM/MM Embedding Scheme Based on the Direct Reaction Field Method: Solvatochromic Shifts, Analytical Gradients and Optimizations of Conical Intersections in Solution. February 8, 2024