Here's my (currently) favourite figure I made. It's mainly about the colours but the science is also really neat.

I implemented a simple machine learning method based on an XOR (yes!) and a small MLP that outperforms DFT- and transformer-based methods when predicting reaction yields.

You can actually use it right now to predict the yield of Buchwald-Hartwig reactions: https://colab.research.google.com/drive/1VvzSBwCkMi7vi653hTlzZV1YRt_8mk5n?usp=sharing

or just read the paper ;-)
https://pubs.rsc.org/en/content/articlelanding/2022/dd/d1dd00006c

#Science #Chemistry #Work