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cs.LG2026
Integral Formulas for Vector Signal Tensor Products
Valentin Heyraud, Zachary Weller-Davies, Jules Tilly
We derive integral formulas that simplify the Vector Signal Tensor Product recently introduced by Xie et al., which generalizes the Gaunt tensor product to anti-symmetric couplings…
cs.LG2026
Force-Aware Neural Tangent Kernels for Scalable and Robust Active Learning of MLIPs
Eszter Varga-Umbrich, Zachary Weller-Davies, Paul Duckworth +3
Active learning for machine-learning interatomic potentials (MLIPs) must address several challenges to be practical: scaling to large candidate pools, leveraging energy-force super…
cs.LG2026
Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs
Eszter Varga-Umbrich, Shikha Surana, Paul Duckworth +3
Training machine learning interatomic potentials (MLIPs) for reactive chemistry is often bottlenecked by the high cost of quantum chemical labels and the scarcity of transition sta…