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

Operator learning seeks to approximate mappings from input functions to output solutions, particularly in the context of partial differential equations (PDEs). While recent advances such as DeepONet and Fourier Neural Operator (FNO) have…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

Recent pre-training strategies for molecular graphs have attempted to use 2D and 3D molecular views as both inputs and self-supervised signals, primarily aligning graph-level representations. However, existing studies remain limited in…

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…

Annotation scarcity and cross-modality/stain data distribution shifts are two major obstacles hindering the application of deep learning models for nuclei analysis, which holds a broad spectrum of potential applications in digital…

The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…

Universal graph pre-training has emerged as a key paradigm in graph representation learning, offering a promising way to train encoders to learn transferable representations from unlabeled graphs and to effectively generalize across a wide…

We propose a hierarchical normalizing flow model for generating molecular graphs. The model produces new molecular structures from a single-node graph by recursively splitting every node into two. All operations are invertible and can be…

The limits of molecular dynamics (MD) simulations of macromolecules are steadily pushed forward by the relentless developments of computer architectures and algorithms. This explosion in the number and extent (in size and time) of MD…

Graph Domain Adaptation (GDA) aims to bridge distribution shifts between domains by transferring knowledge from well-labeled source graphs to given unlabeled target graphs. One promising recent approach addresses graph transfer by…

Advances in deep learning models have revolutionized the study of biomolecule systems and their mechanisms. Graph representation learning, in particular, is important for accurately capturing the geometric information of biomolecules at…

Molecular machine learning (ML) has proven important for tackling various molecular problems, such as predicting molecular properties based on molecular descriptors or fingerprints. Since relatively recently, graph neural network (GNN)…

Molecular representation learning lays the foundation for drug discovery. However, existing methods suffer from poor out-of-distribution (OOD) generalization, particularly when data for training and testing originate from different…

A molecule's 2D representation consists of its atoms, their attributes, and the molecule's covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every…

Graph domain adaptation models are widely adopted in cross-network learning tasks, with the aim of transferring labeling or structural knowledge. Currently, there mainly exist two limitations in evaluating graph domain adaptation models. On…

Molecular representations are inherently task-dependent, yet most pre-trained molecular encoders are not. Task conditioning promises representations that reorganize based on task descriptions, but existing approaches rely on expensive…

Graphs have a superior ability to represent relational data, like chemical compounds, proteins, and social networks. Hence, graph-level learning, which takes a set of graphs as input, has been applied to many tasks including comparison,…

Trapped by the label scarcity in molecular property prediction and drug design, graph contrastive learning (GCL) came forward. Leading contrastive learning works show two kinds of view generators, that is, random or learnable data…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Property prediction on molecular graphs is an important application of Graph Neural Networks. Recently, unlabeled molecular data has become abundant, which facilitates the rapid development of self-supervised learning for GNNs in the…