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

Multimodal representation learning harmonizes distinct modalities by aligning them into a unified latent space. Recent research generalizes traditional cross-modal alignment to produce enhanced multimodal synergy but requires all modalities…

We present a multimodal deep learning (MDL) framework for predicting physical properties of a 10-dimensional acrylic polymer composite material by merging physical attributes and chemical data. Our MDL model comprises four modules,…

Molecular property prediction is essential in a variety of contemporary scientific fields, such as drug development and designing energy storage materials. Although there are many machine learning models available for this purpose, those…

Single-model systems often suffer from deficiencies in tasks such as speaker verification (SV) and image classification, relying heavily on partial prior knowledge during decision-making, resulting in suboptimal performance. Although…

Multimodal deep learning (MDL) has emerged as a transformative approach in computational pathology. By integrating complementary information from multiple data sources, MDL models have demonstrated superior predictive performance across…

Multimodal learning (MML) aims to jointly exploit the common priors of different modalities to compensate for their inherent limitations. However, existing MML methods often optimize a uniform objective for different modalities, leading to…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Molecular representation learning plays a crucial role in advancing applications such as drug discovery and material design. Existing work leverages 2D and 3D modalities of molecular information for pre-training, aiming to capture…

The rapid evolution of artificial intelligence in drug discovery encounters challenges with generalization and extensive training, yet Large Language Models (LLMs) offer promise in reshaping interactions with complex molecular data. Our…

Morphological attributes from histopathological images and molecular profiles from genomic data are important information to drive diagnosis, prognosis, and therapy of cancers. By integrating these heterogeneous but complementary data, many…

Multi-View Reinforcement Learning (MVRL) seeks to provide agents with multi-view observations, enabling them to perceive environment with greater effectiveness and precision. Recent advancements in MVRL focus on extracting latent…

Multimodal learning robust to missing modality has attracted increasing attention due to its practicality. Existing methods tend to address it by learning a common subspace representation for different modality combinations. However, we…

Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…

Multimodal Fusion Learning (MFL), leveraging disparate data from various imaging modalities (e.g., MRI, CT, SPECT), has shown great potential for addressing medical problems such as skin cancer and brain tumor prediction. However, existing…

Molecular property prediction is essential for drug discovery. In recent years, deep learning methods have been introduced to this area and achieved state-of-the-art performances. However, most of existing methods ignore the intrinsic…

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learning models have employed strings, fingerprints, global…

Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture…

Molecular Relational Learning (MRL) aims to understand interactions between molecular pairs, playing a critical role in advancing biochemical research. With the recent development of large language models (LLMs), a growing number of studies…

Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric…

Contrastive learning have been widely used as pretext tasks for self-supervised pre-trained molecular representation learning models in AI-aided drug design and discovery. However, exiting methods that generate molecular views by…