相关论文: Instruction-Based Molecular Graph Generation with …

The capability of generalization is a cornerstone for the success of modern learning systems. For non-Euclidean data, e.g., graphs, that particularly involves topological structures, one important aspect neglected by prior studies is how…

Synthesizing high-quality tabular data is an important topic in many data science tasks, ranging from dataset augmentation to privacy protection. However, developing expressive generative models for tabular data is challenging due to its…

Understanding molecular structure and related knowledge is crucial for scientific research. Recent studies integrate molecular graphs with their textual descriptions to enhance molecular representation learning. However, they focus on the…

In this work we propose a novel end-to-end multi-stage Knowledge Graph (KG) generation system from textual inputs, separating the overall process into two stages. The graph nodes are generated first using pretrained language model, followed…

The exploration of transition state (TS) geometries is crucial for elucidating chemical reaction mechanisms and modeling their kinetics. Recently, machine learning (ML) models have shown remarkable performance for prediction of TS…

Graph clustering has been popularly studied in recent years. However, most existing graph clustering methods focus on node-level clustering, i.e., grouping nodes in a single graph into clusters. In contrast, graph-level clustering, i.e.,…

With the growing interest in foundation models for brain signals, graph-based pretraining has emerged as a promising paradigm for learning transferable representations from connectome data. However, existing contrastive and masked…

We propose a novel graph-driven generative model, that unifies multiple heterogeneous learning tasks into the same framework. The proposed model is based on the fact that heterogeneous learning tasks, which correspond to different…

Text classification aims to assign labels to textual units by making use of global information. Recent studies have applied graph neural network (GNN) to capture the global word co-occurrence in a corpus. Existing approaches require that…

Bridging molecular structures and natural language is essential for controllable design. Autoregressive models struggle with long-range dependencies, while standard diffusion processes apply uniform corruption across positions, which can…

The generation of images of realistic looking, readable handwritten text is a challenging task which is referred to as handwritten text generation (HTG). Given a string and examples from a writer, the goal is to synthesize an image…

Diffusion probabilistic models (DPMs), widely recognized for their potential to generate high-quality samples, tend to go unnoticed in representation learning. While recent progress has highlighted their potential for capturing visual…

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,…

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…

Handling heterogeneous data in tabular datasets poses a significant challenge for deep learning models. While attention-based architectures and self-supervised learning have achieved notable success, their application to tabular data…

Recent large-scale text-to-image diffusion models generate photorealistic images but often struggle to accurately depict interactions between humans and objects due to their limited ability to differentiate various interaction words. In…

Despite the superior performance of large language models to generate natural language texts, it is hard to generate texts with correct logic according to a given task, due to the difficulties for neural models to capture implied rules from…

Many real world graphs are inherently dynamic, constantly evolving with node and edge additions. These graphs can be represented by temporal graphs, either through a stream of edge events or a sequence of graph snapshots. Until now, the…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

Recent research has demonstrated the efficacy of pre-training graph neural networks (GNNs) to capture the transferable graph semantics and enhance the performance of various downstream tasks. However, the semantic knowledge learned from…