相关论文: MolHF: A Hierarchical Normalizing Flow for Molecul…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

Over the recent years, Graph Neural Networks have become increasingly popular in network analytic and beyond. With that, their architecture noticeable diverges from the classical multi-layered hierarchical organization of the traditional…

Graph generative models can be classified into two prominent families: one-shot models, which generate a graph in one go, and sequential models, which generate a graph by successive additions of nodes and edges. Ideally, between these two…

Modern drug discovery is often time-consuming, complex and cost-ineffective due to the large volume of molecular data and complicated molecular properties. Recently, machine learning algorithms have shown promising results in virtual…

Predicting molecular properties is essential for drug discovery, and computational methods can greatly enhance this process. Molecular graphs have become a focus for representation learning, with Graph Neural Networks (GNNs) widely used.…

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph…

Deep graph generative modeling has proven capable of learning the distribution of complex, multi-scale structures characterizing real-world graphs. However, one of the main limitations of existing methods is their large output space, which…

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…

This paper is about the problem of learning a stochastic policy for generating an object (like a molecular graph) from a sequence of actions, such that the probability of generating an object is proportional to a given positive reward for…

Hypergraphs allow modeling problems with multi-way high-order relationships. However, the computational cost of most existing hypergraph-based algorithms can be heavily dependent upon the input hypergraph sizes. To address the…

We propose a combination of a variational autoencoder and a transformer based model which fully utilises graph convolutional and graph pooling layers to operate directly on graphs. The transformer model implements a novel node encoding…

This study presents a hierarchical mining framework for high-dimensional imbalanced data, leveraging a depth graph model to address the inherent performance limitations of conventional approaches in handling complex, high-dimensional data…

Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…

Graph generation is a fundamental task with broad applications, such as drug discovery. Recently, discrete flow matching-based graph generation, \aka, graph flow model (GFM), has emerged due to its superior performance and flexible…

Graphical forecasting models learn the structure of time series data via projecting onto a graph, with recent techniques capturing spatial-temporal associations between variables via edge weights. Hierarchical variants offer a distinct…

Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…

Given all pairwise weights (distances) among a set of objects, filtered graphs provide a sparse representation by only keeping an important subset of weights. Such graphs can be passed to graph clustering algorithms to generate hierarchical…

Deep generative models of molecules have grown immensely in popularity, trained on relevant datasets, these models are used to search through chemical space. The downstream utility of generative models for the inverse design of novel…

Molecular graphs generally contain subgraphs (known as groups) that are identifiable and significant in composition, functionality, geometry, etc. Flat latent representations (node embeddings or graph embeddings) fail to represent, and…