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machine learning force field

4 papers

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Also known as

MLFF

Co-occurring keywords · papers mentioning both

density functional theory (2) molecular dynamics (2) knowledge distillation (2) molecular geometry learning (1) electron density (1) cross-modal distillation (1) image-based representation (1) geometry representation (1) graph neural network (1) energy prediction (1)

Papers

Electron Density-enhanced Molecular Geometry Learning IJCAI 2025 Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians ICLR 2025 AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion ICML 2024 Benchmark of Machine Learning Force Fields for Semiconductor Simulations: Datasets, Metrics, and Comparative Analysis NeurIPS 2023