2 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
Efficient and Unbiased Sampling from Boltzmann Distributions via Variance-Tuned Diffusion Models
Fengzhe Zhang, Laurence I. Midgley, José Miguel Hernández-Lobato
Score-based diffusion models (SBDMs) are powerful amortized samplers for Boltzmann distributions; however, imperfect score estimates bias downstream Monte Carlo estimates. Classica…