2 papers
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2023
Targeted materials discovery using Bayesian algorithm execution
Sathya Chitturi, Akash Ramdas, Yue Wu +8
Rapid discovery and synthesis of new materials requires intelligent data acquisition strategies to navigate large design spaces. A popular strategy is Bayesian optimization, which…