Latest

• 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
• 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
• Bayesian optimization package: PHYSBO
• 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
• Integrating Incompatible Assay Data Sets with Deep Preference Learning
• Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box Optimization