相关论文: Periodic Graph Transformers for Crystal Material P…

Transformers have become a central architecture for graph learning, but their application to graphs requires first choosing a tokenization: a graph-to-token map that determines which structural information is exposed at the input. In this…

The discovery of new crystalline materials calls for generative models that handle periodic boundary conditions, crystallographic symmetries, and physical constraints, while scaling to large and structurally diverse unit cells. We propose a…

The (variational) graph auto-encoder is widely used to learn representations for graph-structured data. However, the formation of real-world graphs is a complicated and heterogeneous process influenced by latent factors. Existing encoders…

The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…

To alleviate the local receptive issue of GCN, Transformers have been exploited to capture the long range dependences of nodes for graph data representation and learning. However, existing graph Transformers generally employ regular…

In graph learning, maps between graphs and their subgraphs frequently arise. For instance, when coarsening or rewiring operations are present along the pipeline, one needs to keep track of the corresponding nodes between the original and…

Multi-graph learning is crucial for extracting meaningful signals from collections of heterogeneous graphs. However, effectively integrating information across graphs with differing topologies, scales, and semantics, often in the absence of…

Exploring sample relationships within each mini-batch has shown great potential for learning image representations. Existing works generally adopt the regular Transformer to model the visual content relationships, ignoring the cues of…

Graph neural networks are prominent models for representation learning over graphs, where the idea is to iteratively compute representations of nodes of an input graph through a series of transformations in such a way that the learned graph…

Transformers serve as the backbone architectures of Foundational Models, where domain-specific tokenizers allow them to adapt to various domains. Graph Transformers (GTs) have recently emerged as leading models in geometric deep learning,…

Graph convolutional neural networks (GCNNs) have become a machine learning workhorse for screening the chemical space of crystalline materials in fields such as catalysis and energy storage, by predicting properties from structures.…

We propose an end-to-end deep learning learning model for graph classification and representation learning that is invariant to permutation of the nodes of the input graphs. We address the challenge of learning a fixed size graph…

Determining protein structures at an atomic level remains a significant challenge in structural biology. We introduce $\texttt{RecCrysFormer}$, a hybrid model that exploits the strengths of transformers with the aim of integrating…

Generative models for 3D geometric data arise in many important applications in 3D computer vision and graphics. In this paper, we focus on 3D deformable shapes that share a common topological structure, such as human faces and bodies.…

We present the Evolving Graph Fourier Transform (EFT), the first invertible spectral transform that captures evolving representations on temporal graphs. We motivate our work by the inadequacy of existing methods for capturing the evolving…

Metal-Organic Frameworks (MOFs) are materials with a high degree of porosity that can be used for applications in energy storage, water desalination, gas storage, and gas separation. However, the chemical space of MOFs is close to an…

One of the most powerful techniques to study protein structures is to look for recurrent fragments (also called substructures or spatial motifs), then use them as patterns to characterize the proteins under study. An emergent trend consists…

There are a variety of industrial products that possess periodic textures or surfaces, such as carbon fiber textiles and display panels. Traditional image-based quality inspection methods for these products require identifying the periodic…

Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…