CondMSP：条件驱动与资源感知的无机材料合成规划

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Abstract:Materials synthesis planning (MSP) connects AI-driven materials discovery to experimental realization by proposing precursors, synthesis operations, and processing conditions for a target material. Existing approaches predict these components separately or in pairs and treat conditions only as a prediction target. Consequently, MSP remains centered on recipe prediction: it leaves unexplored how conditions can serve as process context for constructing synthesis routes, and it does not address which candidate routes should be executed under limited experimental resources. We propose CondMSP, which extends MSP from recipe prediction to execution-aware planning. CondMSP predicts temperature, time, and atmosphere by combining a joint predictor with variable-specific experts, and then uses these predictions both as process context, grounding the generation and retrieval of operation sequences, and as execution requirements, specifying which thermal stages can share a furnace run and at what cost. This specification is held fixed across all compared methods; within it, CondMSP ranks routes across precursor sets by a common utility and, under furnace budgets, jointly selects routes and allocates their thermal stages by constrained optimization. CondMSP improves condition and operation prediction and, under this shared constraint, raises reference-recipe recovery from 27.9% to 32.9% at three simulated furnace runs per target and from 34.7% to 40.0% at 30 trials, while a new evaluation set of 2,344 targets supports generalization beyond oxide-dominated training chemistry.

Submission history

From: Heewoong Noh [view email]
[v1] Sun, 11 Oct 2026 13:26:41 UTC (211 KB)