相关论文: MolGA: Molecular Graph Adaptation with Pre-trained…

We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph. In the 3DGCN, graph convolution is unified with learning operations on the…

Although unsupervised domain adaptation (UDA) is a promising direction to alleviate domain shift, they fall short of their supervised counterparts. In this work, we investigate relatively less explored semi-supervised domain adaptation…

Graph learning models have demonstrated great prowess in learning expressive representations from large-scale graph data in a wide variety of real-world scenarios. As a prevalent strategy for training powerful graph learning models, the…

Graph pre-training has been concentrated on graph-level tasks involving small graphs (e.g., molecular graphs) or learning node representations on a fixed graph. Extending graph pre-trained models to web-scale graphs with billions of nodes…

This work considers the task of representation learning on the attributed relational graph (ARG). Both the nodes and edges in an ARG are associated with attributes/features allowing ARGs to encode rich structural information widely observed…

We propose a decentralised "local2global" approach to graph representation learning, that one can a-priori use to scale any embedding technique. Our local2global approach proceeds by first dividing the input graph into overlapping subgraphs…

Graphs arise naturally in many real-world applications including social networks, recommender systems, ontologies, biology, and computational finance. Traditionally, machine learning models for graphs have been mostly designed for static…

Programming languages possess rich semantic information - such as data flow - that is represented by graphs and not available from the surface form of source code. Recent code language models have scaled to billions of parameters, but model…

Multimodal Large Language Models (MLLMs) have demonstrated remarkable capabilities in representing and understanding diverse modalities. However, they typically focus on modality alignment in a pairwise manner while overlooking structural…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Graph domain adaptation has recently enabled knowledge transfer across different graphs. However, without the semantic information on target graphs, the performance on target graphs is still far from satisfactory. To address the issue, we…

How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation…

This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemistry, and biology. The viability of geometric learning for…

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…

The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…

Transformers, adapted from natural language processing, are emerging as a leading approach for graph representation learning. Contemporary graph transformers often treat nodes or edges as separate tokens. This approach leads to…

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…

Molecular representation learning is fundamental for many drug related applications. Most existing molecular pre-training models are limited in using single molecular modality, either SMILES or graph representation. To effectively leverage…

Despite domain generalization (DG) has significantly addressed the performance degradation of pre-trained models caused by domain shifts, it often falls short in real-world deployment. Test-time adaptation (TTA), which adjusts a learned…

Coarse-grained (CG) modeling simplifies molecular systems by mapping groups of atoms into representative units. However, traditional CG approaches rely on fixed mapping rules, which limit their ability to handle diverse chemical systems and…