In materials workflows, instead of using the same level of computation for every candidate composition, it may be possible to apply more search and simulation budget to items with higher uncertainty. For example, compositions with abundant literature evidence can be filtered quickly, while DFT or additional retrieval budget can be assigned only to compositions whose phase stability or reaction pathway is unclear.
This approach is best started by designing a “budget manager” before a single reasoning model. A simple policy that limits the number of materials-database queries, DFT calls, text-search tokens, and agent retries, and then reallocates budget based on an uncertainty score or information gain at each step, could be compared first.