Data-efficient exploration of atomic clusters via uncertainty quantification on complex potential energy surfaces: Furthermore, active learning driven by MCD significantly reduces the computational overhead of first-principles calculations while maintaining high predictive accuracy.
Machine learning interatomic potentials have become an effective method for exploring complex potential energy surfaces; however, their application to atomic clusters is frequently hindered by the high cost of sampling diverse isomer spaces and the difficulty in ensuring model generalizability across complex energy landscapes. While uncertainty quantification (UQ) offers a pathway to mitigate data scarcity, its efficacy in capturing continuous potential energy surface features and guiding active learning within the complex landscape of clusters remains systematically unverified.
- Impact 30%
- 49
- Evidence 25%
- 95
- Scale 20%
- 35
- Confidence 15%
- 87
- Recency 10%
- 92
Updated Sep 2, 2026 · TRV-2026-0959
ace