AI for Materials Innovation: Self-Improving Photosensitizer Discovery System via Bayesian Search with First-Principles Simulation

What are artificial intelligence, machine learning, and deep learning? » Artificial intelligence (AI) is the science of making machines that assess their environment and solve problems like humans do. AI is in technology that finishes words as we type or recommends products based on past purchases. » Machine learning is a subconcept of AI. Machine-learning algorithms identify patterns in data, build models, and make predictions based on those patterns. They reprogram themselves as they incorporate more data. » Deep learning is a subconcept of machine learning. It detects patterns and makes predictions with little human intervention. This technology comprises multilayered neural networks, which are algorithms that simulate the brain but fail to replicate it. How is AI being used in materials discovery and development? » AI is broadly applicable to polymers, semiconductors, perovskites, catalysts, and any other class of materials with a body of experimental data for training algorithms. » Materials with enhanced performance discovered with AI, such as optical lenses or displays, are in development. » More environmentally friendly versions of materials such as touch sensors have been discovered with AI. » AI can optimize or automate production of new materials by incorporating robotics. » Data from disparate sources can be formatted and organized with AI. Why are researchers turning to AI? » Computers spot patterns more quickly than people do, so AI can predict properties of a material with fewer experiments for background knowledge. » Lab and plant managers want to cut costs, and they hope AI might cut inefficiencies at even well-oiled operations. » Algorithms can consolidate and triage data to find useful experiments that haven't been capitalized on and to discard anomalous results that could be misleading. » The COVID-19 pandemic made remote work common, and AI-driven robotics is one solution to maintaining labs whenever social distancing is required.