相关论文: Learning Continuous Solvent Effects from Transient…

Graph neural networks (GNNs) have brought revolutionary advancements to the field of link prediction (LP), providing powerful tools for mining potential relationships in graphs. However, existing methods face challenges when dealing with…

With the development of deep convolutional neural networks, medical image segmentation has achieved a series of breakthroughs in recent years. However, the high-performance convolutional neural networks always mean numerous parameters and…

When handling streaming graphs, existing graph representation learning models encounter a catastrophic forgetting problem, where previously learned knowledge of these models is easily overwritten when learning with newly incoming graphs. In…

Expert systems often operate in domains characterized by class-imbalanced tabular data, where detecting rare but critical instances is essential for safety and reliability. While conventional approaches, such as cost-sensitive learning,…

Despite their widespread use, purely data-driven methods often suffer from overfitting, lack of physical consistency, and high data dependency, particularly when physical constraints are not incorporated. This study introduces a novel data…

Node classification has gained significant importance in graph deep learning with real-world applications such as recommendation systems, drug discovery, and citation networks. Graph Convolutional Networks and Graph Transformers have…

The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise…

The acquisition of labels for supervised learning can be expensive. To improve the sample efficiency of neural network regression, we study active learning methods that adaptively select batches of unlabeled data for labeling. We present a…

Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learning has proven effective in compensating for the lack in…

Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

A central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways, and catalytic performance. Existing…

Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…

Existing Graph Neural Networks (GNNs) compute the message exchange between nodes by either aggregating uniformly (convolving) the features of all the neighboring nodes, or by applying a non-uniform score (attending) to the features. Recent…

The analysis of tabular datasets is highly prevalent both in scientific research and real-world applications of Machine Learning (ML). Unlike many other ML tasks, Deep Learning (DL) models often do not outperform traditional methods in this…

Multi-label classification aims to recognize multiple objects or attributes from images. However, it is challenging to learn from proper label graphs to effectively characterize such inter-label correlations or dependencies. Current methods…

Semi-supervised learning on graphs is an important problem in the machine learning area. In recent years, state-of-the-art classification methods based on graph neural networks (GNNs) have shown their superiority over traditional ones such…

Comprehension of metabolic pathways is considerably enhanced by metabolic flux analysis (MFA-ILE) in isotope labeling experiments. The balance equations are given by hundreds of algebraic (stationary MFA) or ordinary differential equations…

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

In this work, we study the phenomenon of catastrophic forgetting in the graph representation learning scenario. The primary objective of the analysis is to understand whether classical continual learning techniques for flat and sequential…

Analyzing qualitative behaviors of biochemical reactions using its associated network structure has proven useful in diverse branches of biology. As an extension of our previous work, we introduce a graph-based framework to calculate steady…