相关论文: TRIDENT: Tri-Modal Molecular Representation Learni…

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text.…

We propose a visual-linguistic representation learning approach within a self-supervised learning framework by introducing a new operation, loss, and data augmentation strategy. First, we generate diverse features for the image-text…

Multimodal learning systems often face substantial uncertainty due to noisy data, low-quality labels, and heterogeneous modality characteristics. These issues become especially critical in human-computer interaction settings, where data…

Accurate molecular property prediction is central to drug discovery, catalysis, and process design, yet real-world applications are often limited by small datasets. Molecular foundation models provide a promising direction by learning…

Distance metric learning (DML) approaches learn a transformation to a representation space where distance is in correspondence with a predefined notion of similarity. While such models offer a number of compelling benefits, it has been…

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs),…

We present TerraBind, a foundation model for protein-ligand structure and binding affinity prediction that achieves 26-fold faster inference than state-of-the-art methods while improving affinity prediction accuracy by $\sim$20\%. Current…

Large Multimodal Models (LMMs) exhibit remarkable multi-tasking ability by learning mixed instruction datasets. However, novel tasks would be encountered sequentially in dynamic world, which urges for equipping LMMs with multimodal…

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…

Training data are usually limited or heterogeneous in many chemical and biological applications. Existing machine learning models for chemistry and materials science fail to consider generalizing beyond training domains. In this article, we…

Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

We study the problem of learning permutation invariant representations that can capture "flexible" notions of containment. We formalize this problem via a measure theoretic definition of multisets, and obtain a theoretically-motivated…

Accurately predicting drug-target binding affinity (DTA) in silico is a key task in drug discovery. Most of the conventional DTA prediction methods are simulation-based, which rely heavily on domain knowledge or the assumption of having the…

The goal of protein representation learning is to extract knowledge from protein databases that can be applied to various protein-related downstream tasks. Although protein sequence, structure, and function are the three key modalities for…

Chemical representations derived from deep learning are emerging as a powerful tool in areas such as drug discovery and materials innovation. Currently, this methodology has three major limitations - the cost of representation generation,…

Enhancing accurate molecular property prediction relies on effective and proficient representation learning. It is crucial to incorporate diverse molecular relationships characterized by multi-similarity (self-similarity and relative…

Mutagenicity is a concern due to its association with genetic mutations which can result in a variety of negative consequences, including the development of cancer. Earlier identification of mutagenic compounds in the drug development…

Scientific document representation learning provides powerful embeddings for various tasks, while current methods face challenges across three approaches. 1) Contrastive training with citation-structural signals underutilizes citation…

Accurate and reliable brain tumor segmentation, particularly when dealing with missing modalities, remains a critical challenge in medical image analysis. Previous studies have not fully resolved the challenges of tumor boundary…