相关论文: Multimodal Fusion with Relational Learning for Mol…

Multimodal federated learning (MFL) has emerged as a decentralized machine learning paradigm, allowing multiple clients with different modalities to collaborate on training a global model across diverse data sources without sharing their…

Deep learning methods have revolutionized speech recognition, image recognition, and natural language processing since 2010. Each of these tasks involves a single modality in their input signals. However, many applications in the artificial…

High-throughput molecular profiling technologies have produced high-dimensional multi-omics data, enabling systematic understanding of living systems at the genome scale. Studying molecular interactions across different data types helps…

Federated Recommendation (FR) is a new learning paradigm to tackle the learn-to-rank problem in a privacy-preservation manner. How to integrate multi-modality features into federated recommendation is still an open challenge in terms of…

Learning joint embedding space for various modalities is of vital importance for multimodal fusion. Mainstream modality fusion approaches fail to achieve this goal, leaving a modality gap which heavily affects cross-modal fusion. In this…

Deep learning in computational biochemistry has traditionally focused on molecular graphs neural representations; however, recent advances in language models highlight how much scientific knowledge is encoded in text. To bridge these two…

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

Recent work has shown the potential of graph neural networks to efficiently predict material properties, enabling high-throughput screening of materials. Training these models, however, often requires large quantities of labelled data,…

Graph-based models have emerged as a powerful paradigm for modeling multimodal urban data and learning region representations for various downstream tasks. However, existing approaches face two major limitations. (1) They typically employ…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

Large-scale pre-trained Vision-Language Models (VLMs) have significantly advanced transfer learning across diverse tasks. However, adapting these models with limited few-shot data often leads to overfitting, undermining their ability to…

Learning from multimodal datasets can leverage complementary information and improve performance in prediction tasks. A commonly used strategy to account for feature correlations in high-dimensional datasets is the latent variable approach.…

Multimodal Federated Learning (MFL) with mixed modalities enables unimodal and multimodal clients to collaboratively train models while ensuring clients' privacy. As a representative sample of local data, prototypes offer an approach with…

The field of drug discovery hinges on the accurate prediction of binding affinity between prospective drug molecules and target proteins, especially when such proteins directly influence disease progression. However, estimating binding…

Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The framework mol-infer is primarily based on using mixed integer…

We present ChemXploreML, a modular desktop application designed for machine learning-based molecular property prediction. The framework's flexible architecture allows integration of any molecular embedding technique with modern machine…

The aim of this paper is to introduce a quantum fusion mechanism for multimodal learning and to establish its theoretical and empirical potential. The proposed method, called the Quantum Fusion Layer (QFL), replaces classical fusion schemes…

Multimodal Knowledge Graphs (MMKGs) incorporate various modalities, including text and images, to enhance entity and relation representations. Notably, different modalities for the same entity often present complementary and diverse…

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based…