分子机器学习中的不确定性校准:比较证据和组合方法
Bidhan Chandra Garain1, Max Pinheiro1, Matheus de Oliveira Bispo1
1Aix Marseille University, CNRS, ICR, Marseille, France.
Chemistry (Weinheim an der Bergstrasse, Germany)
|February 4, 2026
概括
后期校准对于量子化学中可靠的机器学习至关重要. 它从深度证据回归和深度合集中纠正错误校准的不确定性,使可靠的预测和高效的分子建模成为可能.
科学领域:
- 量子化学 是一个量子化学.
- 机器学习 机器学习
- 计算化学的计算化学
背景情况:
- 机器学习 (ML) 模型在量子化学中至关重要.
- ML模型的可靠性取决于不确定性量化 (UQ).
- 现有的UQ方法,如深度证据回归 (DER) 和深度合集,都有局限性.
研究的目的:
- 在量子化学中比较DER和UQ的深层组合.
- 评估后期校准对UQ方法的影响.
- 在QM9和WS22数据集上评估校准技术的有效性.
主要方法:
- 应用深度证据回归 (DER) 和深度集合.
- 使用的后期校准方法:同位素回归 (ISR),标准缩放和GP-Normal.
- 在QM9和WS22数据集上评估性能,用于分子性质预测.
主要成果:
- 来自DER和合集的原始不确定性被错误校准.
- 校准技术成功地将预测的差异与观察到的错误对齐.
- 校准的DER在QM9.9上改进了高可靠性预测过.
- 在WS22上,校准合集将冗余的初始评估减少了20%以上,从而增强了积极学习.
结论:
- 后期校准对于准确的量子化学UQ至关重要.
- 校准将不确定性估计转化为可操作的见解.
- 校准的UQ方法确保可靠的预测和资源高效的分子建模.
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