MADE: Benchmark Environments for Closed-Loop Materials Discovery
arXiv:2601.20996v1 Announce Type: new Abstract: Existing benchmarks for computational materials discovery primarily evaluate static predictive tasks or isolated computational sub-tasks. While valuable, these evaluations neglect the inherently iterative and adaptive nature of scientific discovery. We introduce MAterials Discovery Environments (MADE), a novel framework for benchmarking end-to-end autonomous materials discovery pipelines. MADE simulates closed-loop discovery campaigns in which an agent or algorithm proposes, evaluates, and refines candidate materials under a constrained oracle budget, capturing the sequential and resource-limited nature […]