3 papers
physics.chem-ph2026
DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials
Laurence I. Midgley, Chen Lin, J. Harry Moore +8
We present an evaluation of CSP-MACE-Ã , a machine learning interatomic potential intended to replace DFT in crystal structure prediction (CSP). We decompose the total energy into…
cs.LG2025
Improving Linear System Solvers for Hyperparameter Optimisation in Iterative Gaussian Processes
Jihao Andreas Lin, Shreyas Padhy, Bruno Mlodozeniec +2
Scaling hyperparameter optimisation to very large datasets remains an open problem in the Gaussian process community. This paper focuses on iterative methods, which use linear syst…
cs.LG2024
A Generative Model of Symmetry Transformations
James Urquhart Allingham, Bruno Kacper Mlodozeniec, Shreyas Padhy +5
Correctly capturing the symmetry transformations of data can lead to efficient models with strong generalization capabilities, though methods incorporating symmetries often require…