LFaB: Low fidelity as Bias for Active Learning in the chemical configuration space

arXiv — cs.LGWednesday, November 26, 2025 at 5:00:00 AM
  • A new approach to active learning in machine learning has been proposed, focusing on minimizing model bias rather than variance. This method utilizes low fidelity data, which is less expensive to compute, to enhance the efficiency of training samples in quantum chemistry applications, such as predicting excitation energies and potential energy surfaces.
  • This development is significant as it promises to reduce the amount of training data required, potentially leading to more efficient machine learning models in quantum chemistry and other fields, thereby optimizing resource usage and improving predictive accuracy.
  • The emphasis on bias reduction aligns with ongoing discussions in the AI community about the balance between bias and variance in model training. As researchers explore various strategies to enhance model performance, including cost-effective data utilization and innovative frameworks, this approach contributes to a broader understanding of how to effectively leverage machine learning in complex scientific domains.
— via World Pulse Now AI Editorial System

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