arXiv:2609.17646v1 Announce Type: cross Abstract: This thesis develops robust and efficient AI frameworks for accelerating crystalline materials discovery by addressing both major stages of the mater...
arXiv:2606. 00776v1 Announce Type: new Abstract: Fast and accurate prediction of crystal properties is a central challenge in new materials design.
arXiv:2608. 13826v1 Announce Type: cross Abstract: Machine learning is increasingly used to learn structure property relationships from spectroscopic and diffraction data, yet its adoption in materials discovery is often limited by poor interpretability of model predictions.
arXiv:2608. 06448v1 Announce Type: cross Abstract: Recovering a periodic 3D crystal structure from sparse, unindexed electron diffraction (ED) observations is a challenging generative inverse problem.
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. 08470v1 Announce Type: new Abstract: Fully characterizing a crystalline material requires integrating heterogeneous data sources -- atomic structures, diffraction patterns, electronic density of states, and natural language -- each of which captures a different facet of the same physical object.
arXiv:2607. 14703v1 Announce Type: cross Abstract: Multiple instance learning (MIL) has become the main paradigm for whole-slide image (WSI) analysis in computational pathology.
arXiv:2603. 15553v2 Announce Type: replace-cross Abstract: The landscape of self-supervised learning (SSL) is currently dominated by generative approaches (e.
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. 11508v1 Announce Type: new Abstract: Accurate prediction of absorption, distribution, metabolism, and excretion (ADME) properties is critical to drug discovery, but remains challenging because ADME endpoints are noisy, interdependent, and often data-limited.
The paper investigates how knowledge distillation (KD) applied at intermediate layers of a neural network can affect overfitting and model performance. While traditional KD focuses on the final output, this study explores block‑wise KD across eleven datasets, finding that on standard datasets the last block suffices, but on fine‑grained, data‑scarce settings intermediate supervision significantly improves accuracy. The authors also analyze optimal supervision granularity using attention maps, Centered Kernel Alignment, and Grad‑CAM, and examine teacher‑student fine‑tuning strategies.
arXiv:2603. 07523v3 Announce Type: replace Abstract: Transferring knowledge by fine-tuning large-scale pre-trained networks has become a standard paradigm for downstream tasks, yet the knowledge of a pre-trained model is tightly coupled with monolithic architecture, which restricts flexible reuse across models of varying scales.