4 citations · 10 across the 9 of their papers we have counts for
13 papers
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-Å, a machine learning interatomic potential intended to replace DFT in crystal structure prediction (CSP). We decompose the total energy into s…
Efficient and Unbiased Sampling of Boltzmann Distributions via Consistency Models
Fengzhe Zhang, Jiajun He, Laurence I. Midgley +2
Diffusion models have shown promising potential for advancing Boltzmann Generators. However, two critical challenges persist: (1) inherent errors in samples due to model imperfecti…
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…
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…
Stochastic Gradient Descent for Gaussian Processes Done Right
Jihao Andreas Lin, Shreyas Padhy, Javier Antorán +5
As is well known, both sampling from the posterior and computing the mean of the posterior in Gaussian process regression reduces to solving a large linear system of equations. We…
SE(3) Equivariant Augmented Coupling Flows
Laurence I. Midgley, Vincent Stimper, Javier Antorán +3
Coupling normalizing flows allow for fast sampling and density evaluation, making them the tool of choice for probabilistic modeling of physical systems. However, the standard coup…