Latest

• Update of PHYSBO: Improving Usability and Portability of Bayesian Optimization for Physics and Materials Research
• Generalizing molecular design via flexible search space control
• MolAtlas: a visualization framework for molecular property distributions to guide functional molecule development
• Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules
• Qcforever2: Advanced Automation of Quantum Chemistry Computations
• 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