Efficient Nudged Elastic Band Method using Neural Network Bayesian Algorithm Execution

• URL: http://arxiv.org/abs/2512.14993v1
• Date: Wed, 17 Dec 2025 00:56:38 GMT
• Title: Efficient Nudged Elastic Band Method using Neural Network Bayesian Algorithm Execution
• Authors: Pranav Kakhandiki, Sathya Chitturi, Daniel Ratner, Sean Gasiorowski,
• Abstract summary: We introduce NN-BAX, a framework that jointly learns the energy landscape and the MEP.<n>Our approach achieves a one to two order of magnitude reduction in energy and force evaluations with negligible loss in MEP accuracy.<n>This work is therefore a promising step towards removing the computational barrier for MEP discovery in scientifically relevant systems.
• Score: 0.3642823642133188
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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 elastic band (NEB) algorithm requires hundreds to tens of thousands of compute-intensive simulations, making applications to complex systems prohibitively expensive. We introduce Neural Network Bayesian Algorithm Execution (NN-BAX), a framework that jointly learns the energy landscape and the MEP. NN-BAX sequentially fine-tunes a foundation model by actively selecting samples targeted at improving the MEP. Tested on Lennard-Jones and Embedded Atom Method systems, our approach achieves a one to two order of magnitude reduction in energy and force evaluations with negligible loss in MEP accuracy and demonstrates scalability to >100-dimensional systems. This work is therefore a promising step towards removing the computational barrier for MEP discovery in scientifically relevant systems, suggesting that weeks-long calculations may be achieved in hours or days with minimal loss in accuracy.

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