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A quantitative uncertainty metric controls error in neural networkdriven chemical discovery Jon Paul Janet1, Chenru Duan1,2, Tzuhsiung Yang1, Aditya Nandy1,2, and Heather J. Kulik1,* 1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 2Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139ABSTRACT: Machine learning (ML) models, such as artificial neural networks, have emerged as a complement to highthroughput screening,
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How to fill out a quantitative uncertainty metric

01
Identify the variable or parameter for which you want to calculate uncertainty.
02
Collect the necessary data points relevant to the variable.
03
Determine the sources of uncertainty (e.g., measurement errors, sampling variability).
04
Quantify the uncertainty associated with each source using statistical methods or professional judgment.
05
Combine the individual uncertainties using appropriate mathematical formulas (e.g., root sum of squares) to obtain a total uncertainty metric.
06
Express the final quantitative uncertainty metric clearly, including units and context.
07
Validate the metric by comparing it with similar metrics or through peer review.

Who needs a quantitative uncertainty metric?

01
Researchers and scientists conducting experiments or analyses.
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Engineers designing systems or products requiring precision.
03
Quality control professionals ensuring product reliability.
04
Financial analysts assessing risks in investment models.
05
Policy makers evaluating the implications of uncertain data.
06
Environmental scientists modeling ecological impacts.
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A quantitative uncertainty metric is a numerical representation that assesses the level of uncertainty or variability in a given measurement, estimate, or process. It helps quantify risks and uncertainties inherent in data or predictions.
Entities such as businesses, organizations, or researchers that are involved in regulated activities, scientific studies, or any process requiring precise measurements may be required to file a quantitative uncertainty metric, particularly when presenting data to regulatory bodies.
To fill out a quantitative uncertainty metric, one should identify the relevant data or measurement, calculate the associated uncertainties, document the methods used to ascertain these uncertainties, and provide detailed information on assumptions and data sources.
The purpose of a quantitative uncertainty metric is to provide a clear representation of uncertainty levels, which aids decision-making, policy formulation, and regulatory compliance by highlighting the reliability and precision of reported data.
The information that must be reported on a quantitative uncertainty metric includes the measurement values, the calculated uncertainty, methods used for estimation, sources of data, and any relevant assumptions made during the analysis.
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