Fix sign of xi - Githubissues

coleygroup / molpal

active learning for accelerated high-throughput virtual screening

MIT License

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Fix sign of xi #53

Open k-ujihara opened 2 months ago

k-ujihara commented 2 months ago

Description

ξ value is typically 0.01, but the sign in the code is opposite to the typical implementation. This PR fixes it.

Example / Current workflow

A typical EI implementation is like: https://krasserm.github.io/2018/03/21/bayesian-optimization/

Bugfix / Desired workflow

This PR fixes test_pi to be the correct implementation.

Relevant issues

The current unit test for EI does not detect this issue.

Checklist

[x] linted with flake8?
[x] (if appropriate) unit tests added?
[x] ready to go?