相关论文: Graph atomic cluster expansion for foundational ma…

Capturing the long-range dependencies has empirically proven to be effective on a wide range of computer vision tasks. The progressive advances on this topic have been made through the employment of the transformer framework with the help…

Although a number of studies have explored deep learning in neuroscience, the application of these algorithms to neural systems on a microscopic scale, i.e. parameters relevant to lower scales of organization, remains relatively novel.…

Machine learning (ML) based materials discovery has emerged as one of the most promising approaches for breakthroughs in materials science. While heuristic knowledge based descriptors have been combined with ML algorithms to achieve good…

Constructing a chemically diverse dataset while avoiding sampling bias is critical to training efficient and generalizable force fields. However, in computational chemistry and materials science, many common dataset generation techniques…

Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…

Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…

Molecular machine learning has gained popularity with the advancements of geometric deep learning. In parallel, retrieval-augmented generation has become a principled approach commonly used with language models. However, the optimal…

We introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical…

Spectral clustering is a popular tool in network data analysis, with applications in a variety of scientific application areas. However, many studies have shown that classical spectral clustering does not perform well on certain network…

Structural knowledge graph foundation models aim to generalize reasoning to completely new graphs with unseen entities and relations. A key limitation of existing approaches like Ultra is their reliance on a single relational transformation…

Graph-based clustering plays an important role in the clustering area. Recent studies about graph convolution neural networks have achieved impressive success on graph type data. However, in general clustering tasks, the graph structure of…

Graph clustering is a fundamental task which discovers communities or groups in networks. Recent studies have mostly focused on developing deep learning approaches to learn a compact graph embedding, upon which classic clustering methods…

Graph clustering is a fundamental task in graph analysis, and recent advances in utilizing graph neural networks (GNNs) have shown impressive results. Despite the success of existing GNN-based graph clustering methods, they often overlook…

We present a novel way to manipulate ultra-cold atoms where four atomic levels are trapped by appropriately tuned optical lattices. When employed to perform quantum computation via global control, this unique structure dramatically reduces…

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…

Class Incremental Learning (CIL) poses a fundamental challenge: maintaining a balance between the plasticity required to learn new tasks and the stability needed to prevent catastrophic forgetting. While expansion-based methods effectively…

Deployment of machine learning models in real high-risk settings (e.g. healthcare) often depends not only on the model's accuracy but also on its fairness, robustness, and interpretability. Generalized Additive Models (GAMs) are a class of…

Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…

Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…

We present Graph Attention Collaborative Similarity Embedding (GACSE), a new recommendation framework that exploits collaborative information in the user-item bipartite graph for representation learning. Our framework consists of two parts:…