Latest

• Theoretical Insight into the Origin of Dielectric and Magnetoelectric FeCo Alloy–Metal Fluoride Insulators
• Revealing factors influencing polymer degradation with rank-based machine learning
• Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules
• Ranking Pareto optimal solutions based on projection free energy
• Interpretable Fragment-Based Molecule Design with Self-Learning Entropic Population Annealing
• ChemTSv2: Functional molecular design using de novo molecule generator
• Automatic Rietveld refinement by robotic process automation with RIETAN-FP
• QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization
• Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring
• De novo creation of a naked eye–detectable fluorescent molecule based on quantum chemical computation and machine learning