相关论文: Adversarial Learned Molecular Graph Inference and …

Our main motivation is to propose an efficient approach to generate novel multi-element stable chemical compounds that can be used in real world applications. This task can be formulated as a combinatorial problem, and it takes many hours…

Existing drug discovery pipelines take 5-10 years and cost billions of dollars. Computational approaches aim to sample from regions of the whole molecular and solid-state compounds called chemical space which could be on the order of 1060 .…

Large-scale knowledge graphs (KGs) are shown to become more important in current information systems. To expand the coverage of KGs, previous studies on knowledge graph completion need to collect adequate training instances for newly-added…

Generating realistic graph-structured data is challenging due to discrete structures, variable sizes, and class-specific connectivity patterns that resist conventional generative modelling. While recent graph generation methods employ…

We present Adaptive Multi-layer Contrastive Graph Neural Networks (AMC-GNN), a self-supervised learning framework for Graph Neural Network, which learns feature representations of sample data without data labels. AMC-GNN generates two graph…

Graph generation has emerged as a crucial task in machine learning, with significant challenges in generating graphs that accurately reflect specific properties. Existing methods often fall short in efficiently addressing this need as they…

Contrastive learning is an effective unsupervised method in graph representation learning. Recently, the data augmentation based contrastive learning method has been extended from images to graphs. However, most prior works are directly…

Adversarial learning of probabilistic models has recently emerged as a promising alternative to maximum likelihood. Implicit models such as generative adversarial networks (GAN) often generate better samples compared to explicit models…

It is common practice for chemists to search chemical databases based on substructures of compounds for finding molecules with desired properties. The purpose of de novo molecular generation is to generate instead of search. Existing…

We propose a simple algorithm to train stochastic neural networks to draw samples from given target distributions for probabilistic inference. Our method is based on iteratively adjusting the neural network parameters so that the output…

We consider the problem of modelling high-dimensional distributions and generating new examples of data with complex relational feature structure coherent with a graph skeleton. The model we propose tackles the problem of generating the…

Adversarial examples in machine learning are typically generated using gradients, obtained either directly through access to the model or approximated via queries to it. In this paper, we propose a much simpler approach to craft adversarial…

Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep learning methods, computational approaches for predicting molecular properties are gaining increasing momentum.…

We propose a higher-level associative memory for learning adversarial networks. Generative adversarial network (GAN) framework has a discriminator and a generator network. The generator (G) maps white noise (z) to data samples while the…

Recently, the surge in popularity of Internet of Things (IoT), mobile devices, social media, etc. has opened up a large source for graph data. Graph embedding has been proved extremely useful to learn low-dimensional feature representations…

Adversarial learning represents a powerful technique for generating data statistics. Its successful implementation in quantum computational platforms is not straightforward due to limitations in connectivity, quantum operation fidelity, and…

Most of the existing generative adversarial networks (GAN) for text generation suffer from the instability of reinforcement learning training algorithms such as policy gradient, leading to unstable performance. To tackle this problem, we…

We study the problem of 3D object generation. We propose a novel framework, namely 3D Generative Adversarial Network (3D-GAN), which generates 3D objects from a probabilistic space by leveraging recent advances in volumetric convolutional…

We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable 3D structures from 2D molecular graphs. Existing machine learning approaches usually first predict distances…

Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational discovery pipelines. In this article, we exploit the invertible nature of these neural networks to…