Materials discovery through artificial intelligence

New, suitable materials are almost always at the core of new technologies. This endeavor now is spurred by exciting developments at the intersection of artificial intelligence (AI) and materials science. In this talk, I will present new AI tools developed at TRI for end-to-end material discovery systems. Using these tools, codified agents of research can incorporate machine-learning, physics, chemistry, logic or heuristics to make decisions to meet their goals, for example, on which structures to simulate using high-fidelity quantum mechanics. New agent designs can also be simulated a priori, projecting their performance in real-world discovery campaigns. Examples of simulations and executions of stable material discovery campaigns will be shown.