相关论文: A Graph Neural Network for the Era of Large Atomis…

Sub-grid parameterisations in climate models are traditionally static and tuned offline, limiting adaptability to evolving states. This work introduces FedRAIN-Lite, a federated reinforcement learning (FedRL) framework that mirrors the…

Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…

Large Language Model (LLM)-based agents demonstrate strong reasoning and execution capabilities on complex tasks when guided by structured instructions, commonly referred to as workflows. However, existing workflow-assisted agent serving…

In future cell-free (or cell-less) wireless networks, a large number of devices in a geographical area will be served simultaneously in non-orthogonal multiple access scenarios by a large number of distributed access points (APs), which…

Deep learning (DL) has achieved remarkable successes in many disciplines such as computer vision and natural language processing due to the availability of ``big data''. However, such success cannot be easily replicated in many nuclear…

Accurate routing network status estimation is a key component in Software Defined Networking. However, existing deep-learning-based methods for modeling network routing are not able to extrapolate towards unseen feature distributions. Nor…

Graph-structured data is prevalent in the real world. Recently, due to the powerful emergent capabilities, Large Language Models (LLMs) have shown promising performance in modeling graphs. The key to effectively applying LLMs on graphs is…

Recent advancements in motion planning for Autonomous Vehicles (AVs) show great promise in using expert driver behaviors in non-stationary driving environments. However, learning only through expert drivers needs more generalizability to…

Density Functional Theory (DFT) has been a cornerstone in computational science, providing powerful insights into structure-property relationships for molecules and materials through first-principles quantum-mechanical (QM) calculations.…

Pre-training on graph neural networks (GNNs) aims to learn transferable knowledge for downstream tasks with unlabeled data, and it has recently become an active research area. The success of graph pre-training models is often attributed to…

Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the…

Continual Pre-Training (CPT) on Large Language Models (LLMs) has been widely used to expand the model's fundamental understanding of specific downstream domains (e.g., math and code). For the CPT on domain-specific LLMs, one important…

Density Functional Theory (DFT) is a widely used computational method for estimating the energy and behavior of molecules. Machine Learning Interatomic Potentials (MLIPs) are models trained to approximate DFT-level energies and forces at…

Graph-based tasks in the zero-shot setting remain a significant challenge due to data scarcity and the inability of traditional Graph Neural Networks (GNNs) to generalize to unseen domains or label spaces. While recent advancements have…

Although graph neural networks (GNNs) have made great progress recently on learning from graph-structured data in practice, their theoretical guarantee on generalizability remains elusive in the literature. In this paper, we provide a…

Graph Neural Networks (GNNs) play a pivotal role in graph-based tasks for their proficiency in representation learning. Among the various GNN methods, spectral GNNs employing polynomial filters have shown promising performance on tasks…

In the emerging field of mechanical metamaterials, using periodic lattice structures as a primary ingredient is relatively frequent. However, the choice of aperiodic lattices in these structures presents unique advantages regarding failure,…

Foundation models (FMs) currently dominate news headlines. They employ advanced deep learning architectures to extract structural information autonomously from vast datasets through self-supervision. The resulting rich representations of…

3D scene graphs provide a structured representation of object entities and their relationships, enabling high-level interpretation and reasoning for robots while remaining intuitively understandable to humans. Existing approaches for 3D…

Neural networks are a prominent tool for identifying and modeling complex patterns, which are otherwise hard to detect and analyze. While machine learning and neural networks have been finding applications across many areas of science and…