Transferable FB-GNN-MBE Framework for Potential Energy Surfaces: Data-Adaptive Transfer Learning in Deep Learned Many-Body Expansion Theory
可迁移的FB-GNN-MBE框架用于势能面:深度学习多体展开理论中的数据自适应迁移学习
机构 * University of Massachusetts Amherst(马萨诸塞大学阿默斯特分校)
AI总结 本文提出一种可迁移的FB-GNN-MBE框架,结合图神经网络与多体展开理论,实现对复杂化学系统中多体能量的高效准确预测,通过迁移学习提升大规模分子模拟的实用性。
Comments Accepted by The Journal of Chemical Physics. Main text: 23 pages, 11 figures, and 1 table. Supplementary Materials: 29 pages, 6 figures, 15 tables, 4 pseudo-algorithms