AI RESEARCH
Improving Molecular Force Fields with Minimal Temporal Information
arXiv CS.LG
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ArXi:2604.19806v1 Announce Type: cross Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from single atomic configurations. However, one crucial aspect of the data generation process is rarely considered while learning these models i.e. Molecular Dynamics (MD) simulation.