用廉价代理模型筛选材料生成结果,大幅减少昂贵计算次数。
Surrogate-Gated Generation and Foundation-Model Embeddings for Bayesian Materials Design

- 在生成流程中插入高斯过程代理门,按优先级筛选候选结构。
- 仅4次调用即接近全量评估效果,节省80%以上计算开销。
- 适合需要高效材料设计的科研与工业研发团队使用。
闭环材料发现需反复生成候选结构并评估性质,其中性质评估成本最高。本文在三种预训练扩散模型(MatterGen、CrystalFlow、ADiT)和两种目标性质(室温热容、体模量)上,于强化学习驱动的生成流程中引入高斯过程代理门,对生成结果进行筛选。该机制在每轮固定4次调用预算下,性能优于未加筛选的微调模型,且使实际调用次数仅为完整评估的1/5,仅损失约9%性能。对体模量发现结果的密度泛函理论验证显示,模型平均误差低于2.5%,代理排序与真实排序相关性达Spearman ρ=0.94。跨因子基准测试表明,预训练ORB嵌入结合高斯过程为最优组合,已集成至开源全流程工具中。
原文摘要 · Abstract (English)
Closed-loop materials discovery iterates between proposing candidate structures and evaluating their properties, and property evaluation dominates the cost. In the generative variant, a learned prior proposes candidate crystals and a property oracle scores them; we ask whether a cheap probabilistic surrogate can triage the generator's output, and what such a surrogate must do well. Across three architecturally distinct pretrained diffusion priors (MatterGen, CrystalFlow, ADiT) and two targets (room-temperature heat capacity and bulk modulus), we insert a Gaussian process acquisition gate between structure generation and the oracle in an RL-steered generative workflow. The gate matches or exceeds ungated fine-tuning of the generative model while capping oracle calls at a fixed per-cycle budget. Budget-matched ablations isolate the mechanism. At an identical four-call budget, ranking-based selection outperforms arbitrary selection, confirming that the gain comes from the surrogate's choice; the gate comes within $\sim$9\% of exhaustive oracle spending at roughly one-fifth of the calls. A density-functional-theory check of the bulk-modulus discoveries confirms the learned oracle to within 2.5\% on average and the surrogate's ranking of the generated structures at Spearman $ρ= 0.94$. A cross-factorial benchmark of surrogate performance spanning mechanical, electronic, and vibrational properties identifies pretrained ORB embeddings with a Gaussian process as the most reliable combination, which we adopt as the building blocks of the proposed workflow. The complete pipeline is released as open-source software.
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