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Updated: Jan 17, 2026

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
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Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

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分子机器学习中的不确定性量化用于数据转移下的属性预测

Raquel Parrondo-Pizarro1,2, Jessica Lanini1, Raquel Rodríguez-Pérez1

  • 1Novartis Biomedical Research, Novartis Campus, Basel 4002, Switzerland.

Journal of chemical information and modeling
|January 14, 2026
PubMed
概括

机器学习 (ML) 模型预测药物特性,但量化预测不确定性是关键. 将数据和基于模型的不确定性指标与错误模型相结合,可以显著提高分子性质预测的可靠性.

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Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
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