相关论文: MolPLA: A Molecular Pretraining Framework for Lear…

Human action recognition (HAR) with multi-modal inputs (RGB-D, skeleton, point cloud) can achieve high accuracy but typically relies on large labeled datasets and degrades sharply when sensors fail or are noisy. We present Robust…

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

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,…

Molecular property prediction (MPP) is a fundamental and crucial task in drug discovery. However, prior methods are limited by the requirement for a large number of labeled molecules and their restricted ability to generalize for unseen and…

Molecular structures are always depicted as 2D printed form in scientific documents like journal papers and patents. However, these 2D depictions are not machine-readable. Due to a backlog of decades and an increasing amount of these…

Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate…

Vision-Language Models (VLMs) demonstrate remarkable general-purpose capabilities but often fall short in specialized domains such as medical imaging or geometric problem-solving. Supervised Fine-Tuning (SFT) can enhance performance within…

The application of Contrastive Language-Image Pre-training (CLIP) in Weakly Supervised Semantic Segmentation (WSSS) research powerful cross-modal semantic understanding capabilities. Existing methods attempt to optimize input text prompts…

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due…

Multimodal models, such as the Contrastive Language-Image Pre-training (CLIP) model, have demonstrated remarkable success in aligning visual and linguistic representations. However, these models exhibit limitations when applied to…

Advancements in technologies related to working with omics data require novel computation methods to fully leverage information and help develop a better understanding of human diseases. This paper studies the effects of introducing graph…

The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on…

Artificial intelligence has demonstrated immense potential in scientific research. Within molecular science, it is revolutionizing the traditional computer-aided paradigm, ushering in a new era of deep learning. With recent progress in…

Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep learning methods, computational approaches for predicting molecular properties are gaining increasing momentum.…

Multimodal retrieval, which seeks to retrieve relevant content across modalities such as text or image, supports applications from AI search to contents production. Despite the success of separate-encoder approaches like CLIP align…

Understanding and continuously refining multimodal molecular knowledge is crucial for advancing biomedicine, chemistry, and materials science. Molecule language models (MoLMs) have become powerful tools in these domains, integrating…

Molecule optimization is about generating molecule $Y$ with more desirable properties based on an input molecule $X$. The state-of-the-art approaches partition the molecules into a large set of substructures $S$ and grow the new molecule…

Molecule discovery is a pivotal research field, impacting everything from medicine to materials. Recently, Large Language Models (LLMs) have been widely adopted in molecular understanding and generation, serving as a bridge between the…

Protein representation learning is critical in various tasks in biology, such as drug design and protein structure or function prediction, which has primarily benefited from protein language models and graph neural networks. These models…

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable…