相关论文: RingFormer: A Ring-Enhanced Graph Transformer for …

Machine Learning on graph-structured data is an important and omnipresent task for a vast variety of applications including anomaly detection and dynamic network analysis. In this paper, a deep generative model is introduced to capture…

Generating novel molecules is challenging, with most representations leading to generative models producing many invalid molecules. Spanning Tree-based Graph Generation (STGG) is a promising approach to ensure the generation of valid…

Transformer architectures excel at sequential modeling yet remain fundamentally limited by correlational learning - they capture spurious associations induced by latent confounders rather than invariant causal mechanisms. We identify this…

Accurate prediction of dielectric tensors is essential for accelerating the discovery of next-generation inorganic dielectric materials. Existing machine learning approaches, such as equivariant graph neural networks, typically rely on…

For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…

Transformer-based models trained on large and general purpose datasets consisting of molecular strings have recently emerged as a powerful tool for successfully modeling various structure-property relations. Inspired by this success, we…

Change detection (CD) in remote sensing aims to identify semantic differences between satellite images captured at different times. While deep learning has significantly advanced this field, existing approaches based on convolutional neural…

The rapid emergence of single-cell data has facilitated the study of many different biological conditions at the cellular level. Cluster analysis has been widely applied to identify cell types, capturing the essential patterns of the…

Understanding tables is an important aspect of natural language understanding. Existing models for table understanding require linearization of the table structure, where row or column order is encoded as an unwanted bias. Such spurious…

Although graph neural networks have achieved great success in the task of molecular property prediction in recent years, their generalization ability under out-of-distribution (OOD) settings is still under-explored. Different from existing…

Context. The spatial power spectrum of supergranulation does not fully characterize the underlying physics of turbulent convection. For example, it does not describe the non-Gaussianity in the horizontal flow divergence. Aims. Our aim is to…

Feature pyramids have been widely adopted in convolutional neural networks and transformers for tasks in medical image segmentation. However, existing models generally focus on the Encoder-side Transformer for feature extraction. We further…

Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discovery. SyntheFormer is a positive-unlabeled framework that learns synthesizability directly from…

Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not functions of a single molecular structure, but rather…

Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…

Organic solar cells (OSCs) based on ADA-type (acceptor-donor-acceptor) non-fullerene acceptors (NFAs) exhibit improved power conversion efficiency (PCE) compared to the conventional fullerene-based analogues. The optoelectronic properties…

The Topological Signal Processing (TSP) framework has been recently developed to analyze signals defined over simplicial complexes, i.e. topological spaces represented by finite sets of elements that are closed under inclusion of subsets…

Molecular Representation Learning is essential to solving many drug discovery and computational chemistry problems. It is a challenging problem due to the complex structure of molecules and the vast chemical space. Graph representations of…

Optical Chemical Structure Recognition (OCSR) is essential for converting molecular images into machine-readable formats. While recent vision-language models (VLMs) have shown promise, their image-captioning approach often struggles with…

Obstacle detection and tracking represent a critical component in robot autonomous navigation. In this paper, we propose ODTFormer, a Transformer-based model to address both obstacle detection and tracking problems. For the detection task,…