autora-experimentalist-extrapolation 1.0.1

AutoRA Extrapolation Experimentalist

Extrapolation Experimentalist

The extrapolation sampling method identifies novel experimental conditions where the prediction of a model exhibits the highest slope compared to already existing data.

For each novel condition, denoted as $x_i$, with its corresponding prediction $y_{\text{pred},i}$, the process begins by identifying the nearest existing datapoint, $x_{\text{nearest},i}$, which has an associated observed value $y_{\text{existing},i}$. The slope between these points is then calculated as follows:

$$m_i=\frac{y_{\text{pred},i}-y_{\text{existing},i}}{x_i-x_{\text{nearest},i}}$$

The condition with the highest slope is selected first:

$$\underset{i}{argmax}(m_i)$$