The thesis presents AI frameworks that accelerate crystalline materials discovery by tackling both crystal property prediction and crystal structure generation. It introduces CrysXPP, CrysGNN, and CrysMMNet for efficient, data‑sparse property prediction using graph autoencoding, self‑supervised pretraining, and multimodal learning. For generation, TGDMat is a text‑guided diffusion model that jointly learns lattice parameters, atomic types, and coordinates, enabling valid, stable, and conditionally generated periodic materials.
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 a...
arXiv:2606. 00776v1 Announce Type: new Abstract: Fast and accurate prediction of crystal properties is a central challenge in new materials design.
arXiv:2606. 07712v1 Announce Type: cross Abstract: Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems.
arXiv:2607. 08996v1 Announce Type: cross Abstract: Graph Neural Networks have emerged as a powerful tool for the fast and accurate prediction of various crystal properties.
arXiv:2607. 24818v1 Announce Type: cross Abstract: Accurate prediction of crystal properties remains a key challenge in computational materials science.
arXiv:2606. 02507v1 Announce Type: cross Abstract: Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints.
arXiv:2606. 29717v1 Announce Type: cross Abstract: Predicting a material's properties from its structure is a central, fast-advancing problem in computational materials science.
arXiv:2604. 13354v2 Announce Type: replace-cross Abstract: The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science.
arXiv:2610.33310v1 Announce Type: cross Abstract: Powder X-ray diffraction (XRD) is the primary high-throughput method for resolving crystal structures, a cornerstone of materials science. As high-th...
arXiv:2610.08400v1 Announce Type: cross Abstract: Large-scale self-supervised pretraining has reshaped modern machine learning, substantially advancing the ability of language and vision models to ge...
CrystalReasoner (CrysReas) is an end‑to‑end large language model framework that generates crystal structures from natural language instructions by incorporating physical priors as thinking tokens—such as crystallographic symmetry, local coordination, and predicted properties—before producing atomic coordinates. It then uses reinforcement learning with a multi‑objective reward to enforce physical validity, chemical consistency, and thermodynamic stability, and includes task‑specific rewards for property‑conditioned generation. Empirical results show that CrysReas outperforms prior methods, triples the S.U.N. ratio, and adapts reasoning length with increasing atom counts.
Large-scale self-supervised pretraining has reshaped modern machine learning, substantially advancing the ability of language and vision models to generalize across downstream tasks. While deep learni...