相关论文: UniMAP: Universal SMILES-Graph Representation Lear…

We present UniModel, a unified generative model that jointly supports visual understanding and visual generation within a single pixel-to-pixel diffusion framework. Our goal is to achieve unification along three axes: the model, the tasks,…

Learning from source code usually requires a large amount of labeled data. Despite the possible scarcity of labeled data, the trained model is highly task-specific and lacks transferability to different tasks. In this work, we present…

Long-horizon robotic tasks are hard due to continuous state-action spaces and sparse feedback. Symbolic world models help by decomposing tasks into discrete predicates that capture object properties and relations. Existing methods learn…

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…

Molecular Representation Learning is essential to solving many drug discovery and computational chemistry problems. It is a challenging problem due to the complex structure of molecules and the vast chemical space. Graph representations of…

The pretraining-finetuning paradigm has powered major advances in domains such as natural language processing and computer vision, with representative examples including masked language modeling and next-token prediction. In molecular…

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…

Multimodal semantic understanding often has to deal with uncertainty, which means the obtained messages tend to refer to multiple targets. Such uncertainty is problematic for our interpretation, including inter- and intra-modal uncertainty.…

Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

UMAP is a non-parametric graph-based dimensionality reduction algorithm using applied Riemannian geometry and algebraic topology to find low-dimensional embeddings of structured data. The UMAP algorithm consists of two steps: (1) Compute a…

Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

Generative pre-trained Transformer (GPT) has demonstrates its great success in natural language processing and related techniques have been adapted into molecular modeling. Considering that text is the most important record for scientific…

Multimodal tabular-image fusion is an emerging task that has received increasing attention in various domains. However, existing methods may be hindered by gradient conflicts between modalities, misleading the optimization of the unimodal…

Multimodal pre-training breaks down the modality barriers and allows the individual modalities to be mutually augmented with information, resulting in significant advances in representation learning. However, graph modality, as a very…

Representation Learning is a significant and challenging task in multimodal learning. Effective modality representations should contain two parts of characteristics: the consistency and the difference. Due to the unified multimodal…

Accurate molecular property prediction is central to drug discovery, yet graph neural networks often underperform in data-scarce regimes and fail to surpass traditional fingerprints. We introduce cross-graph inter-message passing (XIMP),…

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based…

Multi-modal image segmentation faces real-world deployment challenges from incomplete/corrupted modalities degrading performance. While existing methods address training-inference modality gaps via specialized per-combination models, they…

Generative self-supervised learning on graphs, particularly graph masked autoencoders, has emerged as a popular learning paradigm and demonstrated its efficacy in handling non-Euclidean data. However, several remaining issues limit the…