Full-data accuracy with fewer labels for training and fine-tuning machine-learning force fields
Sheng Bi, Yi-Ze Wang, Jun Cheng
原文摘要
Machine-learning force fields (MLFFs) are reliable only near their training distribution, making efficient construction of diverse training sets a major bottleneck for both train-from-scratch and foundation fine-tuning workflows. Active learning can reduce this cost, but standard model-committee uncertainty is impractical for foundation MLFFs because each committee member requires a separate fine-tuning run. We present an active-learning workflow based on last-layer-projection regression (LLPR), a forward-pass-cheap per-configuration uncertainty estimator. Across molecular, condensed-phase, and electrolyte systems, LLPR identifies compact, high-value training sets that recover full-data accuracy using only a small fraction of electronic-structure labels. In foundation-model fine-tuning, LLPR-selected configurations approach the practical fine-tuning ceiling with substantially fewer labels than random selection. In iterative electrolyte fine-tuning, LLPR detects unphysical local coordination before new labelling, calibrates uncertainty in force-error units, and supports retrospective convergence monitoring. The resulting models reproduce reference density and Li--O coordination structure, providing a scalable uncertainty-quantification strategy across MLFF training regimes.
cs.LG