An autonomous LLM coding agent built the top-performing crystal graph network on the MatBench band-gap benchmark by implementing known methods, outperforming 17 expert models without pretraining.
Crystograph: A comprehensive predictive model for crystal material properties and the benchmark
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Optimizing Expert-Designed Crystal Graph Networks for Band-Gap Prediction with an Autonomous LLM Research Loop
An autonomous LLM coding agent built the top-performing crystal graph network on the MatBench band-gap benchmark by implementing known methods, outperforming 17 expert models without pretraining.