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Robust and Efficient AI Frameworks for Scalable Material Design and Property Prediction

arXiv · AI, language, vision and robotics · article · Sep 15, 2026 · UTC

This thesis develops robust and efficient AI frameworks for accelerating crystalline materials discovery by addressing both major stages of the materials-design pipeline: crystal property prediction and crystal structure generation. Motivated by the high computational cost of Density Functional Theory (DFT) and the limited availability of labeled materials data, the thesis explores graph representation learning, pretraining, multimodal learning, and generative modeling for scalable materials design. For property prediction, the thesis first introduces CrysXPP, which learns transferable crystal

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