相关论文: XIMP: Cross Graph Inter-Message Passing for Molecu…

Despite recent advances in achieving fair representations and predictions through regularization, adversarial debiasing, and contrastive learning in graph neural networks (GNNs), the working mechanism (i.e., message passing) behind GNNs…

Neural message passing is a basic feature extraction unit for graph-structured data considering neighboring node features in network propagation from one layer to the next. We model such process by an interacting particle system with…

In this paper we study the practicality and usefulness of incorporating distributed representations of graphs into models within the context of drug pair scoring. We argue that the real world growth and update cycles of drug pair scoring…

This paper studies asynchronous message passing (AMP), a new paradigm for applying neural network based learning to graphs. Existing graph neural networks use the synchronous distributed computing model and aggregate their neighbors in each…

Accurate and scalable machine-learned inter-atomic potentials (MLIPs) are essential for molecular simulations ranging from drug discovery to new material design. Current state-of-the-art models enforce roto-translational symmetries through…

Modelling long-range dependencies is critical for scene understanding tasks in computer vision. Although CNNs have excelled in many vision tasks, they are still limited in capturing long-range structured relationships as they typically…

The core of molecular dynamics simulation fundamentally lies in the interatomic potential. Traditional empirical potentials lack accuracy, while first-principles methods are computationally prohibitive. Machine learning interatomic…

Graph learning is crucial in the fields of bioinformatics, social networks, and chemicals. Although high-order graphlets, such as cycles, are critical to achieving an informative graph representation for node classification, edge…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

Molecular activity prediction is critical in drug design. Machine learning techniques such as kernel methods and random forests have been successful for this task. These models require fixed-size feature vectors as input while the molecules…

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…

Quantitative structure-activity relationship assumes a smooth relationship between molecular structure and biological activity. However, activity cliffs defined as pairs of structurally similar compounds with large potency differences break…

Molecular relational learning, whose goal is to learn the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. Recently, graph neural networks have recently shown…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

Message passing mechanism contributes to the success of GNNs in various applications, but also brings the oversquashing problem. Recent works combat oversquashing by improving the graph spectrums with rewiring techniques, disrupting the…

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…

SMILES is a linear representation of chemical structures which encodes the connection table, and the stereochemistry of a molecule as a line of text with a grammar structure denoting atoms, bonds, rings and chains, and this information can…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

In this paper, we present structured message passing (SMP), a unifying framework for approximate inference algorithms that take advantage of structured representations such as algebraic decision diagrams and sparse hash tables. These…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…