Agentic Material Science 02 - Agent Harness

Note

Still editing this post, mainly working on the best possible dataviz - wanted to at least present some of the results so far:

Results

5x rounds - red/green indicates negative/positive qualities, grey indicates it fell outside of defined limits for molecules to test (ether based being the primary constraint, but I'm considering repealing this).

Nemotron-3-ultra-500b-a55b:

Deepseek-V4-Pro:

Preliminarily, some are indeed novel configurations! Again, working on better dataviz and pipeline to cleanly verify validity, manufactuing feasibility, and novelty.