Latest

• 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
• NMR-TS: de novo molecule identification from NMR spectra
• Pushing property limits in materials discovery via boundless objective-free exploration
• Computer Vision-Based Approach for Quantifying Occupational Therapists Qualitative Evaluations of Postural Control
• Exploring Successful Parameter Region for Coarse-Grained Simulation of Biomolecules by Bayesian Optimization and Active Learning