most citedFIRE-GNN: Force-informed, Relaxed Equivariance Graph Neural Network for Rapid and Accurate Prediction of Surface Properties

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cs.AI2026

PRISMat: Policy-Driven, Permutation-Invariant Autoregressive Material Generation

Claire Schlesinger, Circe Hsu, Peter Schindler +1

Rapid identification of candidate materials with target properties has become a key task in materials science. Machine learning has emerged as an alternative to physics-based simul…