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interatomic potential

11 papers

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graph neural network (4) machine learning (3) ab initio (2) atomistic simulation (2) message passing neural network (2) molecular dynamics (2) transfer learning (2) neural network (1) energy prediction (1) force prediction (1)

Papers

ELoRA: Low-Rank Adaptation for Equivariant GNNs ICML 2025 FlashTP: Fused, Sparsity-Aware Tensor Product for Machine Learning Interatomic Potentials ICML 2025 Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction ICML 2025 Physics-Informed Weakly Supervised Learning For Interatomic Potentials ICML 2025 Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing NeurIPS 2024 The Importance of Being Scalable: Improving the Speed and Accuracy of Neural Network Interatomic Potentials Across Chemical Domains NeurIPS 2024 Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction ICML 2023 Transfer learning for atomistic simulations using GNNs and kernel mean embeddings NeurIPS 2023 Injecting Domain Knowledge from Empirical Interatomic Potentials to Neural Networks for Predicting Material Properties NeurIPS 2022 MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields NeurIPS 2022 End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems NeurIPS 2018