相关论文: Distilling Accurate Descriptors from Multi-Source …
Precious-metal-free spinel oxide electrocatalysts are promising candidates for catalyzing the oxygen reduction reaction (ORR) in alkaline fuel cells. In this theory-driven study, we use joint density-functional theory in tandem with…
Discovering interpretable physical laws from high-dimensional data is a fundamental challenge in scientific research. Traditional methods, such as symbolic regression, often produce complex, unphysical formulas when searching a vast space…
We present an aberration corrected scanning transmission electron microscopy (ac-STEM) analysis of the perovskite (LaFeO3) and pyrochlore (Yb2Ti2O7 and Pr2Zr2O7) oxides and demonstrate that both the shape and contrast of visible atomic…
In this work we apply methods for describing 3D images to the problem of encoding atomic environments in a way that is invariant to rotations, translations, and permutations of the atoms and, crucially, can be decoded back into the original…
The discovery and design of new materials are paramount in the development of green technologies. High entropy oxides represent one such group that has only been tentatively explored, mainly due to the inherent problem of navigating vast…
Polar perovskite oxide surfaces are subject to structural reconstruction as a possible stabilisation mechanisms, which changes the surface structure and hence the surface chemistry. To investigate this effect, we study the oxygen evolution…
The development of efficient and cost-effective catalysts for clean energy conversion remains a central challenge in materials science. Although platinum serves as the benchmark catalyst, its scarcity and high cost hinder large-scale…
Oxides with perovskite-based structures have been known as essential materials for fascinating phenomena such as high-temperature and unconventional superconductivity. Discoveries of these oxide superconductors have driven the science…
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…
The discovery of high temperature superconductivity in cuprates was possible only through an intimate knowledge of perovskite oxides which have been synthesized and characterized for decades at the IBM in the Z\"urich laboratoty. Especially…
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as…
Interpretable AI can reveal physical principles governing intricate materials properties by uncovering explicit relationships between physical parameters and target properties. The sure-independence screening and sparsifying operator…
Reconstructing the physical complexity of many-body dynamical systems can be challenging. Starting from the trajectories of their constitutive units (raw data), typical approaches require selecting appropriate descriptors to convert them…
The vast compositional and structural landscape of high-entropy oxides (HEOs) grants them a wide range of potentially valuable physicochemical properties. However, the elemental immiscibility and crystal complexity limit their controllable…
High overpotentials, particularly an issue of common anode materials, hamper the process of water electrolysis for clean energy generation. Thanks to immense research efforts up to date oxygen evolution electrocatalysts based on…
Detection Transformer-based methods have achieved significant advancements in general object detection. However, challenges remain in effectively detecting small objects. One key difficulty is that existing encoders struggle to efficiently…
We reveal a correlation between the M-X bond energy descriptor EMX for the optimal catalyst in a family of stoichiometry MiXj, and an intensive quantity defined as the standard enthalpy of the catalyzed reaction normalized to one mole of…
Two-dimensional (2D) organic-inorganic perovskites have recently attracted increasing attention due to their great environmental stability, remarkable quantum confinement effect and layered characteristic. Heterostructures consisting of 2D…
The precise regulation of chemical decompositions in energetic materials, whether towards rapid ignition or stable endurance, requires atomic-scale principles governing reactivity, which remain elusive yet. Herein, we resolve this challenge…
Recently, a series of diffusion-aware distillation algorithms have emerged to alleviate the computational overhead associated with the multi-step inference process of Diffusion Models (DMs). Current distillation techniques often dichotomize…