Latest

• 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
• CrySPY: a crystal structure prediction tool accelerated by machine learning
• Discovery of polymer electret material via de novo molecule generation and functional group enrichment analysis
• Black-Box Optimization for Automated Discovery
• Vision-based egg quality prediction in Pacific bluefin tuna (Thunnus orientalis) by deep neural network
• CompRet: a comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration