相关论文: MaskMol: Knowledge-guided Molecular Image Pre-Trai…

In this paper, we address self-supervised representation learning from human skeletons for action recognition. Previous methods, which usually learn feature presentations from a single reconstruction task, may come across the overfitting…

Understanding and designing biomolecules, such as proteins and small molecules, is central to advancing drug discovery, synthetic biology and enzyme engineering. Recent breakthroughs in artificial intelligence have revolutionized…

The efficient exploration of chemical space remains a central challenge, as many generative models still produce unstable or non-synthesizable compounds. To address these limitations, we present EvoMol-RL, a significant extension of the…

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

We introduce a novel motion estimation method, MaskFlow, that is capable of estimating accurate motion fields, even in very challenging cases with small objects, large displacements and drastic appearance changes. In addition to lower-level…

Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural language processing, its development in…

Drug discovery can be viewed as a combinatorial search over an immense chemical space, motivating the development of deep generative models for de novo molecular design. Among these, GPT-based molecular language models (MLM) have shown…

We consider the problem of selecting an optimal mask for an image manifold, i.e., choosing a subset of the pixels of the image that preserves the manifold's geometric structure present in the original data. Such masking implements a form of…

The accurate classification of lymphoma subtypes using hematoxylin and eosin (H&E)-stained tissue is complicated by the wide range of morphological features these cancers can exhibit. We present LymphoML - an interpretable machine learning…

Self-supervised learning (SSL) has shown remarkable success in skeleton-based action recognition by leveraging data augmentations to learn meaningful representations. However, existing SSL methods rely on data augmentations that…

We introduce DeepCell, a novel circuit representation learning framework that effectively integrates multiview information from both And-Inverter Graphs (AIGs) and Post-Mapping (PM) netlists. At its core, DeepCell employs a self-supervised…

Drug Mechanism of Action (MoA) mainly investigates how drug molecules interact with cells, which is crucial for drug discovery and clinical application. Recently, deep learning models have been used to recognize MoA by relying on…

In clinical practice, crossmodal information including medical images and tabular data is essential for disease diagnosis. There exists a significant modality gap between these data types, which obstructs advancements in crossmodal…

Although interpretable prototype networks have improved the transparency of deep learning image classification, the need for multiple prototypes in collaborative decision-making increases cognitive complexity and hinders user understanding.…

Learning expressive molecular representations is crucial to facilitate the accurate prediction of molecular properties. Despite the significant advancement of graph neural networks (GNNs) in molecular representation learning, they generally…

Explainable ML for molecular toxicity prediction is a promising approach for efficient drug development and chemical safety. A predictive ML model of toxicity can reduce experimental cost and time while mitigating ethical concerns by…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

Molecular evolution is the process of simulating the natural evolution of molecules in chemical space to explore potential molecular structures and properties. The relationships between similar molecules are often described through…

Meta-learning has recently been an emerging data-efficient learning technique for various medical imaging operations and has helped advance contemporary deep learning models. Furthermore, meta-learning enhances the knowledge generalization…

Although deep learning techniques show promising results for many neuroimaging tasks in research settings, they have not yet found widespread use in clinical scenarios. One of the reasons for this problem is that many machine learning…