Hybrid two-stage optimization framework uses AI for peak/density tasks and physics constraints for robust PXRD crystal structure solving on complex or low-quality cases.
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Fine-tuned LLaMA 3 achieves regression performance on QM9 molecular properties and 28 materials properties from composition strings that rivals random forests but is 5-10x worse than specialized models using atomic coordinates.
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Ab-initio Crystal Structure Determination from Powder X-Ray Diffraction
Hybrid two-stage optimization framework uses AI for peak/density tasks and physics constraints for robust PXRD crystal structure solving on complex or low-quality cases.
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Regression with Large Language Models for Materials and Molecular Property Prediction
Fine-tuned LLaMA 3 achieves regression performance on QM9 molecular properties and 28 materials properties from composition strings that rivals random forests but is 5-10x worse than specialized models using atomic coordinates.