相关论文: Representations and Strategies for Transferable Ma…

Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study introduces a novel, multi-stage machine learning (ML) approach to streamline the discovery and optimization…

Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…

Deep learning models are widely used for the data-driven design of materials based on atomic force microscopy (AFM) and other scanning probe microscopy. These tools enhance efficiency in inverse design and characterization of materials.…

Compared with traditional deep learning techniques, continual learning enables deep neural networks to learn continually and adaptively. Deep neural networks have to learn new tasks and overcome forgetting the knowledge obtained from the…

Machine learning is profoundly reshaping molecular and materials modeling; however, given the vast scale of chemical space (10^30-10^60), it remains an open scientific question whether models can achieve convergent learning across this…

While machine learning has emerged in recent years as a useful tool for rapid prediction of materials properties, generating sufficient data to reliably train models without overfitting is still impractical for many applications. Towards…

Particle-based modeling of materials at atomic scale plays an important role in the development of new materials and understanding of their properties. The accuracy of particle simulations is determined by interatomic potentials, which…

Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three…

Clinical machine learning models are increasingly trained using large scale, multimodal foundation paradigms, yet deployment environments often differ systematically from the data generating settings used during training. Such shifts arise…

Machine Learning Potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable datasets to ensure robust…

Recently many multi-label image recognition (MLR) works have made significant progress by introducing pre-trained object detection models to generate lots of proposals or utilizing statistical label co-occurrence enhance the correlation…

Deep learning-based recommendation systems (e.g., DLRMs) are widely used AI models to provide high-quality personalized recommendations. Training data used for modern recommendation systems commonly includes categorical features taking on…

Existing in-context learning (ICL) methods for relation extraction (RE) often prioritize language similarity over structural similarity, which can lead to overlooking entity relationships. To address this, we propose an AMR-enhanced…

Continual learning (CL) aims to incrementally learn different tasks (such as classification) in a non-stationary data stream without forgetting old ones. Most CL works focus on tackling catastrophic forgetting under a learning-from-scratch…

We develop multiple Deep Learning (DL) models that advance the state-of-the-art predictions of the global auroral particle precipitation. We use observations from low Earth orbiting spacecraft of the electron energy flux to develop a model…

Machine learning approaches have become popular for molecular modeling tasks, including molecular force fields and properties prediction. Traditional supervised learning methods suffer from scarcity of labeled data for particular tasks,…

This paper presents a deep relational metric learning (DRML) framework for image clustering and retrieval. Most existing deep metric learning methods learn an embedding space with a general objective of increasing interclass distances and…

We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been…

Data-driven approaches such as deep learning can result in predictive models for material properties with exceptional accuracy and efficiency. However, in many applications, data is sparse, severely limiting their accuracy and…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…