Author

Alice E. A. Allen

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#artificial intelligence Preprint Oct 2026

On Making $\mathrm{SE}(2)$-Invariant Networks Optimal

Respecting a-priori known symmetries of underlying data is a key principle in designing efficient neural architectures. Convolutional neural networks are a canonical example, encoding translation equivariance. Extending this inductive bias to richer symmetry groups such as $\mathrm{SE}(2)$ in the most effective way pos...

Tomáš Karella, Emily Shinkle, Alice E. A. Allen et al. · 0 citations

Open access Jul 2026

Reactive Chemistry at the Unrestricted Coupled Cluster Level: High-Throughput Calculations for Training Machine Learning Potentials

New methods and workflows to overcome the challenges inherent to automating unrestricted coupled cluster calculations are developed and a transferable MLIP for gas-phase reactions, trained on unrestricted CCSD(T) data is developed.

Alice E. A. Allen, Rui Li, Sakib Matin et al. · Journal of Chemical Theory a... · 0 citations