MAPPS combines LLM workflow planning, code generation, and human intuition with machine-learned force fields to discover crystal structures, reporting high stability and novelty rates on MP-20 and Matbench.
Crystal structure prediction by joint equivariant diffusion.Advances in Neural Information Processing Systems, 2023
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Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists
MAPPS combines LLM workflow planning, code generation, and human intuition with machine-learned force fields to discover crystal structures, reporting high stability and novelty rates on MP-20 and Matbench.