相关论文: Multimodal Molecular Pretraining via Modality Blen…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

The substantial modality-induced variations in radiometric, texture, and structural characteristics pose significant challenges for the accurate registration of multimodal images. While supervised deep learning methods have demonstrated…

Modeling the relationship between chemical structure and molecular activity is a key goal in drug development. Many benchmark tasks have been proposed for molecular property prediction, but these tasks are generally aimed at specific,…

The integration of different imaging modalities, such as structural, diffusion tensor, and functional magnetic resonance imaging, with deep learning models has yielded promising outcomes in discerning phenotypic characteristics and…

Computer-Aided Drug Discovery research has proven to be a promising direction in drug discovery. In recent years, Deep Learning approaches have been applied to problems in the domain such as Drug-Target Interaction Prediction and have shown…

Learning to reliably perceive and understand the scene is an integral enabler for robots to operate in the real-world. This problem is inherently challenging due to the multitude of object types as well as appearance changes caused by…

Deep learning has significantly advanced molecular modeling and design, enabling efficient understanding and discovery of novel molecules. In particular, large language models (LLMs) introduce a fresh research paradigm to tackle scientific…

Multimodal learning plays a pivotal role in advancing artificial intelligence systems by incorporating information from multiple modalities to build a more comprehensive representation. Despite its importance, current state-of-the-art…

Predicting drug efficacy and safety in vivo requires information on biological responses (e.g., cell morphology and gene expression) to small molecule perturbations. However, current molecular representation learning methods do not provide…

Consider end-to-end training of a multi-modal vs. a single-modal network on a task with multiple input modalities: the multi-modal network receives more information, so it should match or outperform its single-modal counterpart. In our…

We present UniBind, a flexible and efficient approach that learns a unified representation space for seven diverse modalities -- images, text, audio, point cloud, thermal, video, and event data. Existing works, eg., ImageBind, treat the…

Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understanding. However, their proficiency within the chemistry domain…

Existing machine learning methods for molecular (e.g., gene) embeddings are restricted to specific tasks or data modalities, limiting their effectiveness within narrow domains. As a result, they fail to capture the full breadth of gene…

Multimodal learning leverages complementary information derived from different modalities, thereby enhancing performance in medical image segmentation. However, prevailing multimodal learning methods heavily rely on extensive well-annotated…

Self-supervised learning (SSL) plays a central role in molecular representation learning. Yet, many recent innovations in masking-based pretraining are introduced as heuristics and lack principled evaluation, obscuring which design choices…

Molecular representation learning is vital for various downstream applications, including the analysis and prediction of molecular properties and side effects. While Graph Neural Networks (GNNs) have been a popular framework for modeling…

Few-shot learning is a promising approach to molecular property prediction as supervised data is often very limited. However, many important molecular properties depend on complex molecular characteristics -- such as the various 3D…

Multimodal pathological images are usually in clinical diagnosis, but computer vision-based multimodal image-assisted diagnosis faces challenges with modality fusion, especially in the absence of expert-annotated data. To achieve the…

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free…

Supervised multi-modal learning involves mapping multiple modalities to a target label. Previous studies in this field have concentrated on capturing in isolation either the inter-modality dependencies (the relationships between different…