Latest

• Open electrolyte database generated via an automated molecular dynamics simulation framework
• Black-box optimization using factorization and Ising machines
• Collecting diverse near-optimal samples via nested Thompson sampling
• Factorization Machine with Iterative Quantum Reverse Annealing: A Python Package for Batch Black-Box Optimization With Reverse Quantum Annealing
• Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules
• Bayesian diversity control for batch-based phase diagram determination
• aLLoyM: a large language model for alloy phase diagram prediction
• Predicting symmetric structures of large crystals with GPU-based Ising machines
• Seamless integration of legacy robotic systems into a self-driving laboratory via NIMO: a case study on liquid handler automation
• Harnessing Explainable AI to Explore Structure–Activity Relationships in Artificial Olfaction