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September 23, 2025Journal of Chemical Theory and ComputationOpen Access

Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations

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Authors

MEMarco EckhoffMRMarkus Reiher

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Overview

This evaluation shows that lifelong learning improves adaptability in quantum chemical reaction networks, suggesting enhanced data integration.

Key Points

  • Lifelong machine learning potentials enhance adaptability and computational efficiency in chemical exploration, enabling better predictions.
  • The study emphasizes the importance of representative training data for effective machine learning in chemical reaction networks.
  • An improved algorithm for data selection is presented, allowing seamless integration of new data while preserving existing knowledge.
  • Lifelong learning in machine learning potentials can achieve chemical accuracy during reaction searches, which is crucial for practical applications.

Cite This Study

Eckhoff et al. (2025) studied this question.

synapsesocial.com/papers/68d473bb31b076d99fa6c917https://doi.org/10.1021/acs.jctc.5c01127
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