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

Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e., there…

Machine learning assisted modeling of the inter-atomic potential energy surface (PES) is revolutionizing the field of molecular simulation. With the accumulation of high-quality electronic structure data, a model that can be pretrained on…

Graph-structured data plays a vital role in numerous domains, such as social networks, citation networks, commonsense reasoning graphs and knowledge graphs. While graph neural networks have been employed for graph processing, recent…

Neural Networks (NNs) are effective models for refining the accuracy of molecular dynamics, opening up new fields of application. Typically trained bottom-up, atomistic NN potential models can reach first-principle accuracy, while…

Active Alignment (AA) is a key technology for the large-scale automated assembly of high-precision optical systems. Compared with labor-intensive per-model on-device calibration, a digital-twin pipeline built on optical simulation offers a…

Graph neural networks (GNNs) have achieved state-of-the-art performance in various graph-based tasks. However, as mainstream GNNs are designed based on the neural message passing mechanism, they do not scale well to data size and message…

Large language models (LLMs), such as GPT4 and LLaMA, are creating significant advancements in natural language processing, due to their strong text encoding/decoding ability and newly found emergent capability (e.g., reasoning). While LLMs…

The adoption of Large Language Models (LLMs) is rapidly expanding across various tasks that involve inherent graphical structures. Graphs are integral to a wide range of applications, including motion planning for autonomous vehicles,…

Large artificial intelligence models (LAMs) emulate human-like problem-solving capabilities across diverse domains, modalities, and tasks. By leveraging the communication and computation resources of geographically distributed edge devices,…

Surface parameterization plays an essential role in numerous computer graphics and geometry processing applications. Traditional parameterization approaches are designed for high-quality meshes laboriously created by specialized 3D…

Pattern matching on large graphs is the foundation for a variety of application domains. Strict latency requirements and continuously increasing graph sizes demand the usage of highly parallel in-memory graph processing engines that need to…

Large Language Models (LLMs) have demonstrated remarkable generalization and instruction-following capabilities with instruction tuning. The advancements in LLMs and instruction tuning have led to the development of Large Vision-Language…

Despite remarkable success in diverse web-based applications, Graph Neural Networks(GNNs) inherit and further exacerbate historical discrimination and social stereotypes, which critically hinder their deployments in high-stake domains such…

Here we present a machine learning framework and model implementation that can learn to simulate a wide variety of challenging physical domains, involving fluids, rigid solids, and deformable materials interacting with one another. Our…

We present the first end-to-end deployment of the Gemma3 family of large language and vision models on a tiled edge dataflow architecture (AMD Ryzen AI NPU). Our work introduces a set of hardware-aware techniques. For prefill, we introduce…

Benchmarking the capabilities and limitations of large language models (LLMs) in graph-related tasks is becoming an increasingly popular and crucial area of research. Recent studies have shown that LLMs exhibit a preliminary ability to…

Large language models (LLMs) have presented significant opportunities to enhance various machine learning applications, including graph neural networks (GNNs). By leveraging the vast open-world knowledge within LLMs, we can more effectively…

Graphs are a widely used paradigm for representing non-Euclidean data, with applications ranging from social network analysis to biomolecular prediction. While graph learning has achieved remarkable progress, real-world graph data presents…

Downscaling techniques are one of the most prominent applications of Deep Learning (DL) in Earth System Modeling. A robust DL downscaling model can generate high-resolution fields from coarse-scale numerical model simulations, saving the…

Graph Neural Networks (GNNs) have evolved to understand graph structures through recursive exchanges and aggregations among nodes. To enhance robustness, self-supervised learning (SSL) has become a vital tool for data augmentation.…