Latest

• Bayesian optimization package: PHYSBO
• Understanding the evolution of a de novo molecule generator via characteristic functional group monitoring
• Continuous black-box optimization with an Ising machine and random subspace coding
• Self-learning entropic population annealing for interpretable materials design
• 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
• Determination of quasi-primary odors by endpoint detection
• Black-Box Optimization for Automated Discovery
• Machine learning-driven optimization in powder manufacturing of Ni-Co based superalloy
• Pushing property limits in materials discovery via boundless objective-free exploration