4 papers
Posterior Inference of Hamiltonian Parameters from RIXS Spectroscopy
Samuel Klein, Thomas M. Linker, Louis Conreux +14
We present the first application of simulation-based inference to resonant inelastic X-ray scattering spectroscopy. Using truncated marginal neural ratio estimation to efficiently…
Machine Learning Accelerated SSNEB for Efficient Minimum Energy Pathway Calculations
Yu Zhang, Guanzhi Li, Minkyung Han +4
Metastable states and their minimum energy pathways (MEPs) are central to understanding transformations and phase stability in complex materials, yet mapping transition pathways be…
Supercharging Simulation-Based Inference for Bayesian Optimal Experimental Design
Samuel Klein, Willie Neiswanger, Daniel Ratner +2
Bayesian optimal experimental design (BOED) seeks to maximize the expected information gain (EIG) of experiments. This requires a likelihood estimate, which in many settings is int…
Efficient Nudged Elastic Band Method using Neural Network Bayesian Algorithm Execution
Pranav Kakhandiki, Sathya Chitturi, Daniel Ratner +1
The discovery of a minimum energy pathway (MEP) between metastable states is crucial for scientific tasks including catalyst and biomolecular design. However, the standard nudged e…