arXiv:2505. 12650v2 Announce Type: replace-cross Abstract: Reconstructing atomistic crystal structures from a single noisy STEM projection is an ill-posed inverse problem: multiple lattices can explain similar contrast, and purely feed-forward models cannot verify physical validity.
arXiv:2606. 31332v1 Announce Type: new Abstract: Protein automodeling from cryo-EM density maps faces unique challenges in enforcing physicochemical validity and managing conformational heterogeneity.
arXiv:2510. 16165v2 Announce Type: replace Abstract: A key question in benchmarking generative crystal reconstruction models is how the amount and type of crystallographic information provided to a generative model affects its ability to reconstruct atomic structures.
The paper introduces Scalable Bayesian Optimization of Composite Functions (SBOCF) for efficiently estimating physical parameters from scientific images, specifically targeting electron microscopy PACBED patterns. SBOCF leverages the composite structure of the image-matching objective, reducing modeled outputs from 24,649 to 11 by using patch-level summaries and correction terms. With only 50 simulator evaluations, SBOCF outperformed standard Bayesian optimization, achieving up to 290× lower median SSE on synthetic SrTiO3 benchmarks and producing accurate parameter estimates on experimental data without task-specific pretraining.
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. 09419v1 Announce Type: cross Abstract: Artificial intelligence is rapidly advancing materials characterization, yet most applications in electron microscopy rely solely on image contrast, overlooking the chemical and experimental context that shapes image formation.
arXiv:2607. 28553v1 Announce Type: new Abstract: Predicting the 3D structures of atomic systems is fundamental to advancing material science and drug discovery.
The paper introduces a ptychography‑supervised learning framework that transforms 4D‑STEM data into real‑time atomic‑resolution phase images. By training a compact model on physics‑constrained reference phase maps from a single AuPd dataset, the method predicts local phase patches directly from diffraction patterns without probe calibration or iterative optimization. The resulting workflow achieves an online latency of ~0.27 ms per probe position, a 1,000‑fold speed‑up over GPU‑accelerated ePIE, and maintains atomic‑scale lattice contrast while generalizing across materials, defocus conditions, and instruments.
arXiv:2606. 14003v1 Announce Type: cross Abstract: Determining the crystal structure of a material from its powder X-ray diffraction (PXRD) pattern is a central challenge in materials science.
arXiv:2609.14348v1 Announce Type: cross Abstract: Heterogeneous interfaces dictate the performance and degradation of functional materials, making it essential to link local structural variations wit...
4DMulti is a physics‑guided learning framework that automates multicomponent identification from large‑scale four‑dimensional scanning transmission electron microscopy data. It leverages a 6‑million‑pattern diffraction database, a retrieval‑conditioned latent diffusion transformer (Sim2real) for realistic pattern generation, and a rotation‑invariant convolutional network for phase classification, achieving 98.82% accuracy on a five‑phase benchmark. The method introduces a diffraction‑inferred structural complexity metric and produces single‑nanometer‑resolution structural maps of complex material interfaces such as superconducting heterostructures, corroded alloys, and degraded solid‑state battery interfaces.
A central premise of autonomous scientific imaging is that smarter navigation, whether Bayesian, RL-based, or otherwise adaptive, is the principal lever for sample-efficient acquisition. We present evidence to the contrary in scanning transmission electron microscopy (STEM), an atomic-resolution imaging modality whose every measurement deposits damaging electron dose.
arXiv:2606. 29592v1 Announce Type: new Abstract: A central premise of autonomous scientific imaging is that smarter navigation, whether Bayesian, RL-based, or otherwise adaptive, is the principal lever for sample-efficient acquisition.