相关论文: MatMMFuse: Multi-Modal Fusion model for Material P…

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…

Learning the embeddings for urban regions from human mobility data can reveal the functionality of regions, and then enables the correlated but distinct tasks such as crime prediction. Human mobility data contains rich but abundant…

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce…

Integrating Pre-trained Language Models (PLMs) with Graph Neural Networks (GNNs) remains a central challenge in text-rich heterophilic graph learning. We propose a novel integration framework that enables effective fusion between powerful…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

Large language models (LLMs) such as ChatGPT, Gemini, LlaMa, and Claude are trained on massive quantities of text parsed from the internet and have shown a remarkable ability to respond to complex prompts in a manner often indistinguishable…

In recent years, with the development of quantum machine learning, quantum neural networks (QNNs) have gained increasing attention in the field of natural language processing (NLP) and have achieved a series of promising results. However,…

Based on structure prediction method, the machine learning method is used instead of the density function theory (DFT) method to predict the material properties, thereby accelerating the material search process. In this paper, we…

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

In this work, we introduce CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields), a universal, open-source benchmarking platform for machine learning force fields (MLFFs). This platform…

Large language models (LLMs) exhibit substantial potential across diverse scientific disciplines, including materials science. A property prediction framework, ZEBRA-Prop (Zero-Shot Embedding-Based Rapid and Accessible Regression Model for…

Beamforming (BF) is essential for enhancing system capacity in fifth generation (5G) and beyond wireless networks, yet exhaustive beam training in ultra-massive multiple-input multiple-output (MIMO) systems incurs substantial overhead. To…

The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the performance of ML models critically depends on the quality,…

Accurate protein function prediction requires integrating heterogeneous intrinsic signals (e.g., sequence and structure) with noisy extrinsic contexts (e.g., protein-protein interactions and GO term annotations). However, two key challenges…

We explore the application of computer vision and machine learning (ML) techniques to predict material properties (e.g. compressive strength) based on SEM images. We show that it's possible to train ML models to predict materials…

Artificial intelligence is transforming computational materials science, improving the prediction of material properties, and accelerating the discovery of novel materials. Recently, publicly available material data repositories have grown…

In modern e-commerce, item content features in various modalities offer accurate yet comprehensive information to recommender systems. The majority of previous work either focuses on learning effective item representation during modelling…

Overcoming the challenge of limited data availability within materials science is crucial for the broad-based applicability of machine learning within materials science. One pathway to overcome this limited data availability is to use the…