相关论文: Graph similarity drives zeolite diffusionless tran…

We introduce a spatial graph and hypergraph model that smoothly interpolates between a graph with purely pairwise edges and a graph where all connections are in large hyperedges. The key component is a spatial clustering resolution…

Generation of graphs is a major challenge for real-world tasks that require understanding the complex nature of their non-Euclidean structures. Although diffusion models have achieved notable success in graph generation recently, they are…

Crystal Structure Prediction (CSP) remains a fundamental challenge with significant implications for the development of new materials and the advancement of various scientific disciplines. Recent developments have shown that generative…

Diffusion models based on permutation-equivariant networks can learn permutation-invariant distributions for graph data. However, in comparison to their non-invariant counterparts, we have found that these invariant models encounter greater…

Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…

Graph-level representations are crucial tools for characterising structural differences between graphs. However, comparing graphs with different cardinalities, even when sampled from the same underlying distribution, remains challenging.…

Zeolites are inorganic materials known for their diversity of applications, synthesis conditions, and resulting polymorphs. Although their synthesis is controlled both by inorganic and organic synthesis conditions, computational studies of…

Recent advances in deep learning have enabled the generation of realistic data by training generative models on large datasets of text, images, and audio. While these models have demonstrated exceptional performance in generating novel and…

Methods that generate networks sharing a given degree distribution and global clustering can induce changes in structural properties other than that controlled for. Diversity in structural properties, in turn, can affect the outcomes of…

Learning transformation invariant representations of visual data is an important problem in computer vision. Deep convolutional networks have demonstrated remarkable results for image and video classification tasks. However, they have…

We establish an integration theory for singular subalgebroids, by diffeological groupoids. To do so, we single out a class of diffeological groupoids satisfying specific properties, and we introduce a differentiation-integration procedure…

Graphs are one of the most important data structures for representing pairwise relations between objects. Specifically, a graph embedded in a Euclidean space is essential to solving real problems, such as physical simulations. A crucial…

A connected graph can be associated with two distinct evolution algebras. In the first case, the structural matrix is the adjacency matrix of the graph itself. In the second case, the structural matrix is the transition probabilities matrix…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

The paper systematically classifies rings based on the dominant metric dimensions (Ddim) of their associated CZDG, establishing consequential bounds for the Ddim of these compressed zero-divisor graphs. The authors investigate the interplay…

Learning transformation invariant representations of visual data is an important problem in computer vision. Deep convolutional networks have demonstrated remarkable results for image and video classification tasks. However, they have…

We use a Convolutional Recurrent Neural Network approach to learn morphological evolution driven by surface diffusion. To this aim we first produce a training set using phase field simulations. Intentionally, we insert in such a set only…

Graph is a prevalent discrete data structure, whose generation has wide applications such as drug discovery and circuit design. Diffusion generative models, as an emerging research focus, have been applied to graph generation tasks.…

Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…

Various Graph Neural Networks (GNNs) have been successful in analyzing data in non-Euclidean spaces, however, they have limitations such as oversmoothing, i.e., information becomes excessively averaged as the number of hidden layers…